Home > Compound List > Compound details
107978-77-8 molecular structure
click picture or here to close

(4S)-4-{[(2S)-1-{2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-4-carboxybutanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido]-4-methylpentanamido]-3-methylbutanamido]-3-hydroxybutanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido]-4-methylpentanamido]-3-(1H-imidazol-4-yl)propanamido]acetyl}pyrrolidin-2-yl]formamido}-4-{[(1S,2S)-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid

ChemBase ID: 132385
Molecular Formular: C123H195N31O39
Molecular Mass: 2732.0487
Monoisotopic Mass: 2730.42284558
SMILES and InChIs

SMILES:
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
Canonical SMILES:
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)CO)C(C)C)CC(=O)O)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)CCC(=O)O)CC(C)C)CCC(=O)N)CC(C)C)CC(C)C)Cc1nc[nH]c1)CC(=O)N)CC(C)C)Cc1nc[nH]c1)CCC(=O)O)C
InChI:
InChI=1S/C123H195N31O39/c1-19-64(16)97(117(186)140-74(42-58(4)5)106(175)138-78(50-94(167)168)109(178)146-96(63(14)15)122(191)154-40-24-29-87(154)115(184)144-82(54-155)110(179)149-99(66(18)157)123(192)193)147-104(173)72(32-35-92(163)164)134-111(180)83-25-20-36-150(83)90(160)53-129-101(170)76(46-67-51-127-55-130-67)137-105(174)73(41-57(2)3)136-107(176)77(49-89(126)159)139-113(182)85-27-22-39-153(85)121(190)81(47-68-52-128-56-131-68)142-114(183)86-28-23-38-152(86)120(189)80(45-61(10)11)143-118(187)98(65(17)156)148-116(185)95(62(12)13)145-108(177)75(43-59(6)7)135-102(171)70(30-33-88(125)158)133-112(181)84-26-21-37-151(84)119(188)79(44-60(8)9)141-103(172)71(31-34-91(161)162)132-100(169)69(124)48-93(165)166/h51-52,55-66,69-87,95-99,155-157H,19-50,53-54,124H2,1-18H3,(H2,125,158)(H2,126,159)(H,127,130)(H,128,131)(H,129,170)(H,132,169)(H,133,181)(H,134,180)(H,135,171)(H,136,176)(H,137,174)(H,138,175)(H,139,182)(H,140,186)(H,141,172)(H,142,183)(H,143,187)(H,144,184)(H,145,177)(H,146,178)(H,147,173)(H,148,185)(H,149,179)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,192,193)/t64-,65+,66+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,95-,96-,97-,98-,99-/m0/s1
InChIKey:
NXAKDBCNODQXBZ-YSZCVPRFSA-N

Cite this record

CBID:132385 http://www.chembase.cn/molecule-132385.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S)-4-{[(2S)-1-{2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-4-carboxybutanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido]-4-methylpentanamido]-3-methylbutanamido]-3-hydroxybutanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido]-4-methylpentanamido]-3-(1H-imidazol-4-yl)propanamido]acetyl}pyrrolidin-2-yl]formamido}-4-{[(1S,2S)-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid
IUPAC Traditional name
(4S)-4-{[(2S)-1-{2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-4-carboxybutanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido]-4-methylpentanamido]-3-methylbutanamido]-3-hydroxybutanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido]-4-methylpentanamido]-3-(1H-imidazol-4-yl)propanamido]acetyl}pyrrolidin-2-yl]formamido}-4-{[(1S,2S)-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid
Synonyms
Fibronectin Type III Connecting Segment Fragment 1-25
CAS Number
107978-77-8
MDL Number
MFCD00214575
PubChem SID
162226662
PubChem CID
71308555

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
F5007 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308555 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7485878  H Acceptors 42 
H Donor 32  LogD (pH = 5.5) -20.88003 
LogD (pH = 7.4) -25.788155  Log P -17.110825 
Molar Refractivity 671.1248 cm3 Polarizability 264.03754 Å3
Polar Surface Area 1071.2 Å2 Rotatable Bonds 80 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Gene Information
human ... FN1(2335) expand Show data source
Purity
≥90% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - F5007 external link
Amino Acid Sequence
Asp-Glu-Leu-Pro-Gln-Leu-Val-Thr-Leu-Pro-His-Pro-Asn-Leu-His-Gly-Pro-Glu-Ile-Leu-Asp-Val-Pro-Ser-Thr
Biochem/physiol Actions
Extracellular adhesion molecule which forms complexes with collagen

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle