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73073-47-9 molecular structure
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2-[2-(2-{6-amino-2-[6-amino-2-(3-methyl-2-{2-[4-(methylsulfanyl)-2-[(5-oxopyrrolidin-2-yl)formamido]butanamido]propanamido}butanamido)hexanamido]hexanamido}-3-(4-hydroxyphenyl)propanamido)-4-methylpentanamido]-N-(1-{[1-({1-[(1-carbamoyl-2-hydroxypropyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-hydroxyethyl)butanediamide

ChemBase ID: 134367
Molecular Formular: C67H113N17O18S
Molecular Mass: 1476.78222
Monoisotopic Mass: 1475.81702086
SMILES and InChIs

SMILES:
CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)N)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C1CCC(=O)N1
Canonical SMILES:
NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)C(O)C)CC(C)C)C(C)C)CO)CC(=O)N)CC(C)C)Cc1ccc(cc1)O)NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(NC(=O)C1CCC(=O)N1)CCSC)C)CCCCN
InChI:
InChI=1S/C67H113N17O18S/c1-33(2)28-45(61(96)79-48(31-50(70)88)63(98)81-49(32-85)65(100)83-53(36(7)8)67(102)80-46(29-34(3)4)64(99)84-54(38(10)86)55(71)90)77-62(97)47(30-39-18-20-40(87)21-19-39)78-59(94)41(16-12-14-25-68)74-58(93)42(17-13-15-26-69)76-66(101)52(35(5)6)82-56(91)37(9)72-57(92)44(24-27-103-11)75-60(95)43-22-23-51(89)73-43/h18-21,33-38,41-49,52-54,85-87H,12-17,22-32,68-69H2,1-11H3,(H2,70,88)(H2,71,90)(H,72,92)(H,73,89)(H,74,93)(H,75,95)(H,76,101)(H,77,97)(H,78,94)(H,79,96)(H,80,102)(H,81,98)(H,82,91)(H,83,100)(H,84,99)
InChIKey:
AHQRVCDJIDPDFQ-UHFFFAOYSA-N

Cite this record

CBID:134367 http://www.chembase.cn/molecule-134367.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(2-{6-amino-2-[6-amino-2-(3-methyl-2-{2-[4-(methylsulfanyl)-2-[(5-oxopyrrolidin-2-yl)formamido]butanamido]propanamido}butanamido)hexanamido]hexanamido}-3-(4-hydroxyphenyl)propanamido)-4-methylpentanamido]-N-(1-{[1-({1-[(1-carbamoyl-2-hydroxypropyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-hydroxyethyl)butanediamide
IUPAC Traditional name
2-[2-(2-{6-amino-2-[6-amino-2-(3-methyl-2-{2-[4-(methylsulfanyl)-2-[(5-oxopyrrolidin-2-yl)formamido]butanamido]propanamido}butanamido)hexanamido]hexanamido}-3-(4-hydroxyphenyl)propanamido)-4-methylpentanamido]-N-(1-{[1-({1-[(1-carbamoyl-2-hydroxypropyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-hydroxyethyl)butanediamide
Synonyms
[pGlu16]-VIP 16-28
[pGlu16]-Vasoactive Intestinal Peptide Fragment 16-28 Chicken
CAS Number
73073-47-9
MDL Number
MFCD00133972
PubChem SID
162228643
24900700
PubChem CID
16220088

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
V0879 external link Add to cart Please log in.
Data Source Data ID
PubChem 16220088 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.350745  H Acceptors 20 
H Donor 20  LogD (pH = 5.5) -11.280158 
LogD (pH = 7.4) -10.253687  Log P -6.384665 
Molar Refractivity 376.494 cm3 Polarizability 148.42314 Å3
Polar Surface Area 577.21 Å2 Rotatable Bonds 48 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information 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
Purity
≥97% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - V0879 external link
Amino Acid Sequence
Glp-Met-Ala-Val-Lys-Lys-Tyr-Leu-Asn-Ser-Val-Leu-Thr-NH2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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