benzyl 2-[(2S)-2-{[(1R)-1-[(carbamoylmethyl)carbamoyl]-3-methylbutyl]carbamoyl}pyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate

• ChemBase ID: 181541
• Molecular Formular: C26H35N5O7
• Molecular Mass: 529.5854
• Monoisotopic Mass: 529.25364849
• SMILES: N1(C(C(=O)N2[C@H](C(=O)N[C@@H](C(=O)NCC(=O)N)CC(C)C)CCC2)CCC1=O)C(=O)OCc1ccccc1
• Canonical SMILES: CC(C[C@H](C(=O)NCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)C1CCC(=O)N1C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C26H35N5O7/c1-16(2)13-18(23(34)28-14-21(27)32)29-24(35)19-9-6-12-30(19)25(36)20-10-11-22(33)31(20)26(37)38-15-17-7-4-3-5-8-17/h3-5,7-8,16,18-20H,6,9-15H2,1-2H3,(H2,27,32)(H,28,34)(H,29,35)/t18-,19+,20?/m1/s1
• InChIKey: HRVQCZHXPPIHCQ-LFPSWIHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-[(2S)-2-{[(1R)-1-[(carbamoylmethyl)carbamoyl]-3-methylbutyl]carbamoyl}pyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl 2-[(2S)-2-{[(1R)-1-(carbamoylmethylcarbamoyl)-3-methylbutyl]carbamoyl}pyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate

Database IDs

• PubChem SID: 164237451
• PubChem CID: 16395226

CALCULATED PROPERTIES

• Acid pKa: 12.086787
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.015785357
• LogD (pH = 7.4): -0.015793169
• Log P: -0.015785258
• Molar Refractivity: 134.4731 cm^3
• Polarizability: 52.64916 Å^3
• Polar Surface Area: 168.21 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers & Conformers
• Classification: Rare Derivatives of Natural Compounds