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

• ChemBase ID: 213479
• Molecular Formular: C31H46N4O5
• Molecular Mass: 554.72074
• Monoisotopic Mass: 554.34682059
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)NC3CCCCC3)Cc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C([C@H](Cc1ccccc1)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)NC1CCCCC1
• InChI: InChI=1S/C31H46N4O5/c1-31(2,3)40-30(39)35-18-10-15-26(35)29(38)34-19-16-23(17-20-34)27(36)33-25(21-22-11-6-4-7-12-22)28(37)32-24-13-8-5-9-14-24/h4,6-7,11-12,23-26H,5,8-10,13-21H2,1-3H3,(H,32,37)(H,33,36)/t25-,26-/m0/s1
• InChIKey: OHEBXOMCFACOKL-UIOOFZCWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269389
• PubChem CID: 16405071

CALCULATED PROPERTIES

• Acid pKa: 12.653594
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2353828
• LogD (pH = 7.4): 3.2353811
• Log P: 3.2353833
• Molar Refractivity: 152.7064 cm^3
• Polarizability: 59.72892 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