(2S,3S)-N-[(1S)-1-[({[(1S)-4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl]carbamoyl}methyl)carbamoyl]ethyl]-3-methyl-2-{2-[(2S)-4-methyl-2-[(2R)-pyrrolidin-2-ylformamido]pentanamido]acetamido}pentanamide

• ChemBase ID: 106423
• Molecular Formular: C40H61N11O9
• Molecular Mass: 839.98064
• Monoisotopic Mass: 839.46537259
• SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1NCCC1)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc2c(c1)oc(=O)cc2C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCNC(=N)N)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H]1CCCN1)CC(C)C)C
• InChI: InChI=1S/C40H61N11O9/c1-7-22(4)34(51-32(53)20-46-36(56)29(16-21(2)3)50-37(57)27-10-8-14-43-27)39(59)47-24(6)35(55)45-19-31(52)49-28(11-9-15-44-40(41)42)38(58)48-25-12-13-26-23(5)17-33(54)60-30(26)18-25/h12-13,17-18,21-22,24,27-29,34,43H,7-11,14-16,19-20H2,1-6H3,(H,45,55)(H,46,56)(H,47,59)(H,48,58)(H,49,52)(H,50,57)(H,51,53)(H4,41,42,44)/t22-,24-,27+,28-,29-,34-/m0/s1
• InChIKey: BGNKNSGVYYLJIS-BBZMCJRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-N-[(1S)-1-[({[(1S)-4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl]carbamoyl}methyl)carbamoyl]ethyl]-3-methyl-2-{2-[(2S)-4-methyl-2-[(2R)-pyrrolidin-2-ylformamido]pentanamido]acetamido}pentanamide
• IUPAC Traditional name: (2S,3S)-N-[(1S)-1-[({[(1S)-4-carbamimidamido-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl]carbamoyl}methyl)carbamoyl]ethyl]-3-methyl-2-{2-[(2S)-4-methyl-2-[(2R)-pyrrolidin-2-ylformamido]pentanamido]acetamido}pentanamide
• Synonyms: D-Pro-Leu-Gly-Ile-Ala-Gly-Arg-AMC; D-PLGIAGR-AMC; D-Pro-Leu-Gly-Ile-Ala-Gly-Arg-7-Amino-4-Methylcoumarin

Database IDs

• PubChem SID: 162105495
• PubChem CID: 25108612

CALCULATED PROPERTIES

• Acid pKa: 11.486333
• H Acceptors: 12
• H Donor: 11
• LogD (pH = 5.5): -6.822466
• LogD (pH = 7.4): -5.7217565
• Log P: -2.013846
• Molar Refractivity: 231.6068 cm^3
• Polarizability: 85.2047 Å^3
• Polar Surface Area: 303.93 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false