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

• ChemBase ID: 200390
• Molecular Formular: C28H42N4O5
• Molecular Mass: 514.65688
• Monoisotopic Mass: 514.31552046
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)Nc3ccc(cc3)C)C(C)C)CC2)CCC1
• Canonical SMILES: Cc1ccc(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/C28H42N4O5/c1-18(2)23(25(34)29-21-11-9-19(3)10-12-21)30-24(33)20-13-16-31(17-14-20)26(35)22-8-7-15-32(22)27(36)37-28(4,5)6/h9-12,18,20,22-23H,7-8,13-17H2,1-6H3,(H,29,34)(H,30,33)/t22-,23-/m0/s1
• InChIKey: ITSOWDXXSUTXJC-GOTSBHOMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256300
• PubChem CID: 16399627

CALCULATED PROPERTIES

• Acid pKa: 12.562528
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1982703
• LogD (pH = 7.4): 3.1982687
• Log P: 3.1982713
• Molar Refractivity: 142.6684 cm^3
• Polarizability: 54.85291 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