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

• ChemBase ID: 206351
• Molecular Formular: C32H41N5O6
• Molecular Mass: 591.69784
• Monoisotopic Mass: 591.30568406
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N1CCC(C(=O)NCC(=O)NCc2c(OC)cccc2)CC1)NC(=O)OC(C)(C)C
• Canonical SMILES: COc1ccccc1CNC(=O)CNC(=O)C1CCN(CC1)C(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H41N5O6/c1-32(2,3)43-31(41)36-26(17-23-19-33-25-11-7-6-10-24(23)25)30(40)37-15-13-21(14-16-37)29(39)35-20-28(38)34-18-22-9-5-8-12-27(22)42-4/h5-12,19,21,26,33H,13-18,20H2,1-4H3,(H,34,38)(H,35,39)(H,36,41)/t26-/m0/s1
• InChIKey: XKKPFQHAHIZUNR-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262261
• PubChem CID: 16401590

CALCULATED PROPERTIES

• Acid pKa: 12.706528
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.2602465
• LogD (pH = 7.4): 2.2602448
• Log P: 2.2602468
• Molar Refractivity: 161.6715 cm^3
• Polarizability: 63.750286 Å^3
• Polar Surface Area: 141.86 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds