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

• ChemBase ID: 208836
• Molecular Formular: C28H41FN4O5
• Molecular Mass: 532.6473432
• Monoisotopic Mass: 532.30609865
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@@H](C(=O)NCc3ccc(F)cc3)C(C)C)CC2)CCC1
• Canonical SMILES: CC([C@H](C(=O)NCc1ccc(cc1)F)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C28H41FN4O5/c1-18(2)23(25(35)30-17-19-8-10-21(29)11-9-19)31-24(34)20-12-15-32(16-13-20)26(36)22-7-6-14-33(22)27(37)38-28(3,4)5/h8-11,18,20,22-23H,6-7,12-17H2,1-5H3,(H,30,35)(H,31,34)/t22-,23+/m0/s1
• InChIKey: LGHWEYMIURUVDB-XZOQPEGZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264746
• PubChem CID: 16402456

CALCULATED PROPERTIES

• Acid pKa: 12.034856
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5344555
• LogD (pH = 7.4): 2.5344477
• Log P: 2.5344565
• Molar Refractivity: 140.8978 cm^3
• Polarizability: 54.645905 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds