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

• ChemBase ID: 203550
• Molecular Formular: C29H41N5O5
• Molecular Mass: 539.66634
• Monoisotopic Mass: 539.31076944
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)NC1CCCC1)NC(=O)C1CCN(C(=O)CNC(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(OC(C)(C)C)NCC(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NC1CCCC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H41N5O5/c1-29(2,3)39-28(38)31-18-25(35)34-14-12-19(13-15-34)26(36)33-24(27(37)32-21-8-4-5-9-21)16-20-17-30-23-11-7-6-10-22(20)23/h6-7,10-11,17,19,21,24,30H,4-5,8-9,12-16,18H2,1-3H3,(H,31,38)(H,32,37)(H,33,36)/t24-/m0/s1
• InChIKey: LJMIGLLGYMRVAO-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259460
• PubChem CID: 16400795

CALCULATED PROPERTIES

• Acid pKa: 12.59269
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.0481465
• LogD (pH = 7.4): 2.048144
• Log P: 2.0481467
• Molar Refractivity: 147.0089 cm^3
• Polarizability: 58.28064 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