4-(2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanamido)-4-[(2-{5-carbamimidamido-2-[(4-methyl-2-oxo-2H-chromen-7-yl)amino]pentanamido}-2-oxoethyl)carbamoyl]butanoic acid

• ChemBase ID: 103068
• Molecular Formular: C34H50N8O10
• Molecular Mass: 730.8084
• Monoisotopic Mass: 730.36498984
• SMILES: CCC(C)C(NC(=O)OC(C)(C)C)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(=O)C(CCCNC(=N)N)Nc1ccc2c(C)cc(=O)oc2c1
• Canonical SMILES: CCC(C(C(=O)NC(C(=O)NCC(=O)NC(=O)C(Nc1ccc2c(c1)oc(=O)cc2C)CCCNC(=N)N)CCC(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C34H50N8O10/c1-7-18(2)28(42-33(50)52-34(4,5)6)31(49)40-23(12-13-26(44)45)29(47)38-17-25(43)41-30(48)22(9-8-14-37-32(35)36)39-20-10-11-21-19(3)15-27(46)51-24(21)16-20/h10-11,15-16,18,22-23,28,39H,7-9,12-14,17H2,1-6H3,(H,38,47)(H,40,49)(H,42,50)(H,44,45)(H4,35,36,37)(H,41,43,48)
• InChIKey: PWOIMWXLMWHALO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanamido)-4-[(2-{5-carbamimidamido-2-[(4-methyl-2-oxo-2H-chromen-7-yl)amino]pentanamido}-2-oxoethyl)carbamoyl]butanoic acid
• IUPAC Traditional name: 4-{2-[(tert-butoxycarbonyl)amino]-3-methylpentanamido}-4-[(2-{5-carbamimidamido-2-[(4-methyl-2-oxochromen-7-yl)amino]pentanamido}-2-oxoethyl)carbamoyl]butanoic acid
• Synonyms: N-α-t-BOC-L-ILE-L-GLU-GLY-L-ARG-4-METHYLCOUMARYL-7-AMIDE

Database IDs

• CAS Number: 65147-06-0
• PubChem SID: 162091245
• PubChem CID: 23289121

CALCULATED PROPERTIES

• Acid pKa: 3.696038
• H Acceptors: 12
• H Donor: 9
• LogD (pH = 5.5): -1.3029995
• LogD (pH = 7.4): -1.2975073
• Log P: -1.2975804
• Molar Refractivity: 198.6313 cm^3
• Polarizability: 72.21682 Å^3
• Polar Surface Area: 280.23 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 02150498

Hydrochloride
Fluorogenic substrate for factor Xa