3-[(1-{[1-({5-amino-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]pentyl}carbamoyl)-2-phenylethyl]carbamoyl}ethyl)carbamoyl]propanoic acid; acetic acid

• ChemBase ID: 104648
• Molecular Formular: C34H43N5O10
• Molecular Mass: 681.73272
• Monoisotopic Mass: 681.3009926
• SMILES: CC(NC(=O)CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)Nc1ccc2c(C)cc(=O)oc2c1.CC(=O)O
• Canonical SMILES: CC(=O)O.NCCCCC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)C(NC(=O)C(NC(=O)CCC(=O)O)C)Cc1ccccc1
• InChI: InChI=1S/C32H39N5O8.C2H4O2/c1-19-16-29(41)45-26-18-22(11-12-23(19)26)35-31(43)24(10-6-7-15-33)36-32(44)25(17-21-8-4-3-5-9-21)37-30(42)20(2)34-27(38)13-14-28(39)40;1-2(3)4/h3-5,8-9,11-12,16,18,20,24-25H,6-7,10,13-15,17,33H2,1-2H3,(H,34,38)(H,35,43)(H,36,44)(H,37,42)(H,39,40);1H3,(H,3,4)
• InChIKey: YSFJDCMZVSMICC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-{[1-({5-amino-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]pentyl}carbamoyl)-2-phenylethyl]carbamoyl}ethyl)carbamoyl]propanoic acid; acetic acid
• IUPAC Traditional name: 3-[(1-{[1-({5-amino-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pentyl}carbamoyl)-2-phenylethyl]carbamoyl}ethyl)carbamoyl]propanoic acid; acetic acid
• Synonyms: N-SUCCINYL-ALA-PHE-LYS 4-METHYLCOUMARYL-7-AMIDE

Database IDs

• CAS Number: 117756-27-1
• PubChem SID: 162091956
• PubChem CID: 44134955

CALCULATED PROPERTIES

• Acid pKa: 3.7904909
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -1.2093269
• LogD (pH = 7.4): -1.203107
• Log P: -1.2028437
• Molar Refractivity: 165.4103 cm^3
• Polarizability: 63.540066 Å^3
• Polar Surface Area: 206.02 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 02156693

Acetate Salt