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

• ChemBase ID: 212017
• Molecular Formular: C32H41FN4O5
• Molecular Mass: 580.6901432
• Monoisotopic Mass: 580.30609865
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)NCc3ccc(F)cc3)Cc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C([C@H](Cc1ccccc1)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)NCc1ccc(cc1)F
• InChI: InChI=1S/C32H41FN4O5/c1-32(2,3)42-31(41)37-17-7-10-27(37)30(40)36-18-15-24(16-19-36)28(38)35-26(20-22-8-5-4-6-9-22)29(39)34-21-23-11-13-25(33)14-12-23/h4-6,8-9,11-14,24,26-27H,7,10,15-21H2,1-3H3,(H,34,39)(H,35,38)/t26-,27-/m0/s1
• InChIKey: ZYJGREQLAAYALA-SVBPBHIXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267927
• PubChem CID: 16404205

CALCULATED PROPERTIES

• Acid pKa: 12.022703
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3032873
• LogD (pH = 7.4): 3.3032784
• Log P: 3.3032877
• Molar Refractivity: 156.5212 cm^3
• Polarizability: 60.520035 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds