Home > Compound List > Compound details
84424-84-0 molecular structure
click picture or here to close

(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-{[(1S)-1-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}butanoic acid

ChemBase ID: 132721
Molecular Formular: C57H89N17O23
Molecular Mass: 1380.41666
Monoisotopic Mass: 1379.63172219
SMILES and InChIs

SMILES:
C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)NCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N
Canonical SMILES:
NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)Cc1ccc(cc1)O)C)CCC(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)O)CC(C)C)NC(=O)[C@H](CCCNC(=N)N)N
InChI:
InChI=1S/C57H89N17O23/c1-27(2)24-38(74-50(92)32(7-5-23-64-57(61)62)67-47(89)31(58)6-4-22-63-56(59)60)55(97)72-37(16-21-44(84)85)54(96)71-36(15-20-43(82)83)53(95)70-35(14-19-42(80)81)52(94)69-34(13-18-41(78)79)51(93)68-33(12-17-40(76)77)49(91)66-28(3)46(88)73-39(48(90)65-26-45(86)87)25-29-8-10-30(75)11-9-29/h8-11,27-28,31-39,75H,4-7,12-26,58H2,1-3H3,(H,65,90)(H,66,91)(H,67,89)(H,68,93)(H,69,94)(H,70,95)(H,71,96)(H,72,97)(H,73,88)(H,74,92)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H4,59,60,63)(H4,61,62,64)/t28-,31-,32-,33-,34-,35-,36-,37-,38-,39-/m0/s1
InChIKey:
IZPALEYOHFCFHY-UYZDLLKLSA-N

Cite this record

CBID:132721 http://www.chembase.cn/molecule-132721.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-{[(1S)-1-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}butanoic acid
IUPAC Traditional name
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-{[(1S)-1-{[(1S)-1-(carboxymethylcarbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}butanoic acid
Synonyms
Arg-Arg-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly
Arg-Arg-Gastrin Fragment 22-30 human
CAS Number
84424-84-0
MDL Number
MFCD00792733
PubChem SID
162226998
PubChem CID
71308591

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
G6535 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308591 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7942297  H Acceptors 30 
H Donor 24  LogD (pH = 5.5) -17.25617 
LogD (pH = 7.4) -23.801357  Log P -11.262393 
Molar Refractivity 350.0545 cm3 Polarizability 128.49573 Å3
Polar Surface Area 684.85 Å2 Rotatable Bonds 48 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety 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

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - G6535 external link
Substrates
Substrate for tyrosine kinase

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