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}-2-hydroxypropyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}carbamoyl)-3-carboxypropyl]carbamoyl}-2-carbamoylethyl)carbamoyl]-2-carboxyethyl}carbamoyl)butanoic acid

• ChemBase ID: 103845
• Molecular Formular: C66H109N23O23
• Molecular Mass: 1592.71196
• Monoisotopic Mass: 1591.80666686
• 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(CC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(C)O)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(O)C)Cc1ccc(cc1)O)CCC(=O)O)CC(=O)N)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/C66H109N23O23/c1-7-31(4)50(88-60(109)41(25-30(2)3)84-55(104)38(13-10-24-77-66(73)74)81-53(102)36(67)11-8-22-75-64(69)70)62(111)83-40(19-21-47(95)96)57(106)87-44(28-48(97)98)59(108)86-43(27-45(68)92)58(107)82-39(18-20-46(93)94)56(105)85-42(26-34-14-16-35(91)17-15-34)61(110)89-51(33(6)90)63(112)79-32(5)52(101)80-37(12-9-23-76-65(71)72)54(103)78-29-49(99)100/h14-17,30-33,36-44,50-51,90-91H,7-13,18-29,67H2,1-6H3,(H2,68,92)(H,78,103)(H,79,112)(H,80,101)(H,81,102)(H,82,107)(H,83,111)(H,84,104)(H,85,105)(H,86,108)(H,87,106)(H,88,109)(H,89,110)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H4,69,70,75)(H4,71,72,76)(H4,73,74,77)
• InChIKey: FCOIFWGQVMAMSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• 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}-2-hydroxypropyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}carbamoyl)-3-carboxypropyl]carbamoyl}-2-carbamoylethyl)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]-2-hydroxypropyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3-carboxypropyl)carbamoyl]-2-carbamoylethyl}carbamoyl)-2-carboxyethyl]carbamoyl}butanoic acid
• Synonyms: H2N-Arg-Arg-Leu-Ile-Glu-Asp-Asn-Glu-Tyr-Thr-Ala-Arg-Gly-OH; TYROSINE KINASE SUBSTRATE; pp60^v-src Autophosphorylation Site; Tyrosine Kinase Substrate; ARG-ARG-LEU-ILE-GLU-ASP-ASN-GLU-TYR-THR-ALA-ARG-GLY

Database IDs

• CAS Number: 81493-98-3
• PubChem SID: 162092440
• PubChem CID: 25090755

CALCULATED PROPERTIES

• Acid pKa: 2.8509576
• H Acceptors: 33
• H Donor: 29
• LogD (pH = 5.5): -17.000887
• LogD (pH = 7.4): -17.137415
• Log P: -16.996029
• Molar Refractivity: 419.156 cm^3
• Polarizability: 151.24725 Å^3
• Polar Surface Area: 793.67 Å^2
• Rotatable Bonds: 54
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 02153050

A tyrosine protein kinase substrate.

REFERENCES

• Pike, L. J., et al., PNAS, 79: 1443, (1982).
• Pike, L.J., et al, J. Biol. Chem., 261: 3782, (1986).