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81156-93-6 molecular structure
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4-(2-{2-[2-(2-amino-5-carbamimidamidopentanamido)-5-carbamimidamidopentanamido]-4-methylpentanamido}-3-methylpentanamido)-4-({1-[(1-{[1-({1-[(1-{[1-({4-carbamimidamido-1-[(carboxymethyl)carbamoyl]butyl}carbamoyl)ethyl]carbamoyl}ethyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}carbamoyl)-3-carboxypropyl]carbamoyl}ethyl)carbamoyl]-2-carboxyethyl}carbamoyl)butanoic acid

ChemBase ID: 103844
Molecular Formular: C64H106N22O21
Molecular Mass: 1519.66124
Monoisotopic Mass: 1518.79028852
SMILES and InChIs

SMILES:
CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(N)CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)O
Canonical SMILES:
CCC(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)O)CCCNC(=N)N)C)C)Cc1ccc(cc1)O)CCC(=O)O)C)CC(=O)O)CCC(=O)O)NC(=O)C(NC(=O)C(NC(=O)C(CCCNC(=N)N)N)CCCNC(=N)N)CC(C)C)C
InChI:
InChI=1S/C64H106N22O21/c1-8-31(4)49(86-60(106)42(26-30(2)3)83-55(101)39(14-11-25-74-64(70)71)81-53(99)37(65)12-9-23-72-62(66)67)61(107)82-41(20-22-46(90)91)57(103)85-44(28-47(92)93)59(105)78-34(7)52(98)80-40(19-21-45(88)89)56(102)84-43(27-35-15-17-36(87)18-16-35)58(104)77-32(5)50(96)76-33(6)51(97)79-38(13-10-24-73-63(68)69)54(100)75-29-48(94)95/h15-18,30-34,37-44,49,87H,8-14,19-29,65H2,1-7H3,(H,75,100)(H,76,96)(H,77,104)(H,78,105)(H,79,97)(H,80,98)(H,81,99)(H,82,107)(H,83,101)(H,84,102)(H,85,103)(H,86,106)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H4,66,67,72)(H4,68,69,73)(H4,70,71,74)
InChIKey:
KEOPTZKJOKJEIM-UHFFFAOYSA-N

Cite this record

CBID:103844 http://www.chembase.cn/molecule-103844.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-{2-[2-(2-amino-5-carbamimidamidopentanamido)-5-carbamimidamidopentanamido]-4-methylpentanamido}-3-methylpentanamido)-4-({1-[(1-{[1-({1-[(1-{[1-({4-carbamimidamido-1-[(carboxymethyl)carbamoyl]butyl}carbamoyl)ethyl]carbamoyl}ethyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}carbamoyl)-3-carboxypropyl]carbamoyl}ethyl)carbamoyl]-2-carboxyethyl}carbamoyl)butanoic acid
IUPAC Traditional name
4-(2-{2-[2-(2-amino-5-carbamimidamidopentanamido)-5-carbamimidamidopentanamido]-4-methylpentanamido}-3-methylpentanamido)-4-{[1-({1-[(1-{[1-({1-[(1-{[4-carbamimidamido-1-(carboxymethylcarbamoyl)butyl]carbamoyl}ethyl)carbamoyl]ethyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3-carboxypropyl)carbamoyl]ethyl}carbamoyl)-2-carboxyethyl]carbamoyl}butanoic acid
Synonyms
Tyrosine Kinase Substrate RR-SRC
ARG-ARG-LEU-ILE-GLU-ASP-ALA-GLU-TYR-ALA-ALA-ARG-GLY
H2 N-Arg-Arg-Leu-Ile-Glu-Asp-Ala-Glu-Tyr-Ala-Ala-Arg-Gly-OH
TYROSINE KINASESUBSTRATE RR-SRC
CAS Number
81156-93-6
PubChem SID
162103137
PubChem CID
25082794

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25082794 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.890651  H Acceptors 31 
H Donor 27  LogD (pH = 5.5) -14.921513 
LogD (pH = 7.4) -15.056765  Log P -14.9157505 
Molar Refractivity 405.3359 cm3 Polarizability 145.60936 Å3
Polar Surface Area 730.35 Å2 Rotatable Bonds 51 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C, Desiccate expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02154582 external link
(H2N-Arg-Arg-Leu-Ile-Glu-Asp-Ala- Glu-Tyr-Ala-Ala-Arg-Gly-OH)
MP Biomedicals - 02153049 external link
A substrate for tyrosine protein kinase.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Casnellie, J.E., et al., PNAS, 79: 282, (1982).
  • • Pike, L.J., et al, J. Biol. Chem., 261: 3782, (1986).
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PATENTS

PATENTS

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INTERNET

INTERNET

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