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

• ChemBase ID: 212297
• Molecular Formular: C33H44N4O6
• Molecular Mass: 592.72566
• Monoisotopic Mass: 592.32608515
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)Nc3ccc(cc3)OCC)Cc3ccccc3)CC2)CCC1
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H44N4O6/c1-5-42-26-15-13-25(14-16-26)34-30(39)27(22-23-10-7-6-8-11-23)35-29(38)24-17-20-36(21-18-24)31(40)28-12-9-19-37(28)32(41)43-33(2,3)4/h6-8,10-11,13-16,24,27-28H,5,9,12,17-22H2,1-4H3,(H,34,39)(H,35,38)/t27-,28-/m0/s1
• InChIKey: CLIRERGYYHYHBV-NSOVKSMOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268207
• PubChem CID: 16404373

CALCULATED PROPERTIES

• Acid pKa: 12.331065
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.6528175
• LogD (pH = 7.4): 3.6528132
• Log P: 3.6528177
• Molar Refractivity: 164.4624 cm^3
• Polarizability: 63.349934 Å^3
• Polar Surface Area: 117.28 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds