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

• ChemBase ID: 213023
• Molecular Formular: C31H39FN4O5
• Molecular Mass: 566.6635632
• Monoisotopic Mass: 566.29044859
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)Nc3ccc(F)cc3)Cc3ccccc3)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@@H](NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C31H39FN4O5/c1-31(2,3)41-30(40)36-17-7-10-26(36)29(39)35-18-15-22(16-19-35)27(37)34-25(20-21-8-5-4-6-9-21)28(38)33-24-13-11-23(32)12-14-24/h4-6,8-9,11-14,22,25-26H,7,10,15-20H2,1-3H3,(H,33,38)(H,34,37)/t25-,26-/m0/s1
• InChIKey: FUNQYHSAEJDRBW-UIOOFZCWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268933
• PubChem CID: 16404805

CALCULATED PROPERTIES

• Acid pKa: 11.924002
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5963826
• LogD (pH = 7.4): 3.5963714
• Log P: 3.596383
• Molar Refractivity: 153.467 cm^3
• Polarizability: 58.67652 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