benzyl (2S)-2-{4-[(2S)-2-{[(1R)-1-[(carbamoylmethyl)carbamoyl]-3-methylbutyl]carbamoyl}pyrrolidine-1-carbonyl]piperidine-1-carbonyl}pyrrolidine-1-carboxylate

• ChemBase ID: 180875
• Molecular Formular: C32H46N6O7
• Molecular Mass: 626.74364
• Monoisotopic Mass: 626.34279784
• SMILES: N1(C(=O)C2CCN(C(=O)[C@H]3N(C(=O)OCc4ccccc4)CCC3)CC2)[C@H](C(=O)N[C@@H](C(=O)NCC(=O)N)CC(C)C)CCC1
• Canonical SMILES: CC(C[C@H](C(=O)NCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C32H46N6O7/c1-21(2)18-24(28(40)34-19-27(33)39)35-29(41)25-10-6-14-37(25)30(42)23-12-16-36(17-13-23)31(43)26-11-7-15-38(26)32(44)45-20-22-8-4-3-5-9-22/h3-5,8-9,21,23-26H,6-7,10-20H2,1-2H3,(H2,33,39)(H,34,40)(H,35,41)/t24-,25+,26+/m1/s1
• InChIKey: UGSZFUPBYPJSOT-ZNZIZOMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-2-{4-[(2S)-2-{[(1R)-1-[(carbamoylmethyl)carbamoyl]-3-methylbutyl]carbamoyl}pyrrolidine-1-carbonyl]piperidine-1-carbonyl}pyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl (2S)-2-{4-[(2S)-2-{[(1R)-1-(carbamoylmethylcarbamoyl)-3-methylbutyl]carbamoyl}pyrrolidine-1-carbonyl]piperidine-1-carbonyl}pyrrolidine-1-carboxylate

Database IDs

• PubChem SID: 164236785
• PubChem CID: 16395072

CALCULATED PROPERTIES

• Acid pKa: 12.235103
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.11159652
• LogD (pH = 7.4): 0.11159154
• Log P: 0.111597165
• Molar Refractivity: 164.4471 cm^3
• Polarizability: 64.071686 Å^3
• Polar Surface Area: 171.45 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds