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

• ChemBase ID: 200040
• Molecular Formular: C32H42N4O5
• Molecular Mass: 562.69968
• Monoisotopic Mass: 562.31552046
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)Nc3ccc(cc3)C)Cc3ccccc3)CC2)CCC1
• Canonical SMILES: Cc1ccc(cc1)NC(=O)[C@@H](NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C32H42N4O5/c1-22-12-14-25(15-13-22)33-29(38)26(21-23-9-6-5-7-10-23)34-28(37)24-16-19-35(20-17-24)30(39)27-11-8-18-36(27)31(40)41-32(2,3)4/h5-7,9-10,12-15,24,26-27H,8,11,16-21H2,1-4H3,(H,33,38)(H,34,37)/t26-,27-/m0/s1
• InChIKey: DQRDSEOBJZHHET-SVBPBHIXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255950
• PubChem CID: 16399545

CALCULATED PROPERTIES

• Acid pKa: 12.521151
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9671023
• LogD (pH = 7.4): 3.9670994
• Log P: 3.9671025
• Molar Refractivity: 158.2918 cm^3
• Polarizability: 60.74523 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