tert-butyl (2S)-2-(4-{[(1R)-1-[(4-fluorophenyl)carbamoyl]-2-methylpropyl]carbamoyl}piperidine-1-carbonyl)pyrrolidine-1-carboxylate

• ChemBase ID: 210494
• Molecular Formular: C27H39FN4O5
• Molecular Mass: 518.6207632
• Monoisotopic Mass: 518.29044859
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@@H](C(=O)Nc3ccc(F)cc3)C(C)C)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@@H](C(C)C)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H39FN4O5/c1-17(2)22(24(34)29-20-10-8-19(28)9-11-20)30-23(33)18-12-15-31(16-13-18)25(35)21-7-6-14-32(21)26(36)37-27(3,4)5/h8-11,17-18,21-22H,6-7,12-16H2,1-5H3,(H,29,34)(H,30,33)/t21-,22+/m0/s1
• InChIKey: JMJYMKTVEZJARK-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-(4-{[(1R)-1-[(4-fluorophenyl)carbamoyl]-2-methylpropyl]carbamoyl}piperidine-1-carbonyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-(4-{[(1R)-1-[(4-fluorophenyl)carbamoyl]-2-methylpropyl]carbamoyl}piperidine-1-carbonyl)pyrrolidine-1-carboxylate

Database IDs

• PubChem SID: 164266404
• PubChem CID: 16403320

CALCULATED PROPERTIES

• Acid pKa: 11.926457
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8275506
• LogD (pH = 7.4): 2.8275404
• Log P: 2.8275518
• Molar Refractivity: 137.8436 cm^3
• Polarizability: 52.80571 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds