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

• ChemBase ID: 182727
• Molecular Formular: C27H39N5O6
• Molecular Mass: 529.62846
• Monoisotopic Mass: 529.29003399
• SMILES: N1(C(=O)C2CCN(C(=O)OCc3ccccc3)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)OCc1ccccc1)C
• InChI: InChI=1S/C27H39N5O6/c1-18(2)15-21(24(34)29-16-23(28)33)30-25(35)22-9-6-12-32(22)26(36)20-10-13-31(14-11-20)27(37)38-17-19-7-4-3-5-8-19/h3-5,7-8,18,20-22H,6,9-17H2,1-2H3,(H2,28,33)(H,29,34)(H,30,35)/t21-,22+/m1/s1
• InChIKey: JRINQYCLNNIOOQ-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238637
• PubChem CID: 16395520

CALCULATED PROPERTIES

• Acid pKa: 12.20878
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.37544993
• LogD (pH = 7.4): 0.37544462
• Log P: 0.37545058
• Molar Refractivity: 139.4606 cm^3
• Polarizability: 54.358086 Å^3
• Polar Surface Area: 151.14 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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