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

• ChemBase ID: 203624
• Molecular Formular: C26H37FN4O5
• Molecular Mass: 504.5941832
• Monoisotopic Mass: 504.27479852
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)NCc3ccc(F)cc3)C)CC2)CCC1
• Canonical SMILES: O=C([C@@H](NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C)NCc1ccc(cc1)F
• InChI: InChI=1S/C26H37FN4O5/c1-17(22(32)28-16-18-7-9-20(27)10-8-18)29-23(33)19-11-14-30(15-12-19)24(34)21-6-5-13-31(21)25(35)36-26(2,3)4/h7-10,17,19,21H,5-6,11-16H2,1-4H3,(H,28,32)(H,29,33)/t17-,21-/m0/s1
• InChIKey: WFFNAJNDHQVTSI-UWJYYQICSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259534
• PubChem CID: 16400832

CALCULATED PROPERTIES

• Acid pKa: 12.048498
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.646961
• LogD (pH = 7.4): 1.6469526
• Log P: 1.6469613
• Molar Refractivity: 131.9022 cm^3
• Polarizability: 50.98372 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