tert-butyl N-[(2S)-1-(4-{[(1S)-1-(cyclohexylcarbamoyl)ethyl]carbamoyl}piperidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

• ChemBase ID: 204724
• Molecular Formular: C31H45N5O5
• Molecular Mass: 567.7195
• Monoisotopic Mass: 567.34206957
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)NC2CCCCC2)C)CC1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NC1CCCCC1)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C31H45N5O5/c1-20(27(37)34-23-10-6-5-7-11-23)33-28(38)21-14-16-36(17-15-21)29(39)26(35-30(40)41-31(2,3)4)18-22-19-32-25-13-9-8-12-24(22)25/h8-9,12-13,19-21,23,26,32H,5-7,10-11,14-18H2,1-4H3,(H,33,38)(H,34,37)(H,35,40)/t20-,26-/m0/s1
• InChIKey: OAAAVHVBWAVKNH-FNZWTVRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-1-(4-{[(1S)-1-(cyclohexylcarbamoyl)ethyl]carbamoyl}piperidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-1-(4-{[(1S)-1-(cyclohexylcarbamoyl)ethyl]carbamoyl}piperidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

Database IDs

• PubChem SID: 164260634
• PubChem CID: 16401198

CALCULATED PROPERTIES

• Acid pKa: 12.687493
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 3.0614793
• LogD (pH = 7.4): 3.0614777
• Log P: 3.0614796
• Molar Refractivity: 156.1038 cm^3
• Polarizability: 61.958996 Å^3
• Polar Surface Area: 132.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds