4-[(2S)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]-2-formylbenzoic acid

• ChemBase ID: 2963
• Molecular Formular: C32H33N3O6
• Molecular Mass: 555.62092
• Monoisotopic Mass: 555.23693579
• SMILES: CC(=O)N[C@@H](Cc1ccc(C(=O)O)c(C=O)c1)C(=O)N[C@@H]1CCCCN(Cc2ccc(cc2)c2ccccc2)C1=O
• Canonical SMILES: O=Cc1cc(ccc1C(=O)O)C[C@@H](C(=O)N[C@@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)NC(=O)C
• InChI: InChI=1S/C32H33N3O6/c1-21(37)33-29(18-23-12-15-27(32(40)41)26(17-23)20-36)30(38)34-28-9-5-6-16-35(31(28)39)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,28-29H,5-6,9,16,18-19H2,1H3,(H,33,37)(H,34,38)(H,40,41)/t28-,29+/m1/s1
• InChIKey: WKTQBTSOHBKBRW-WDYNHAJCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]-2-formylbenzoic acid
• IUPAC Traditional name: 4-[(2S)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]-2-formylbenzoic acid
• Synonyms: RU82197

Database IDs

• PubChem SID: 46508717; 160966410
• PubChem CID: 46936624

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1526923
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.8721371
• LogD (pH = 7.4): 0.1706046
• Log P: 3.2356942
• Molar Refractivity: 154.4555 cm^3
• Polarizability: 60.0746 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 2.8
• LOG S: -5.58
• Solubility (Water): 1.45e-03 g/l

DETAILS

DrugBank - DB03268

Drug information: experimental