tert-butyl N-[2-(4-{[(1S)-2-(1H-indol-3-yl)-1-[(2-methoxy-5-methylphenyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)-2-oxoethyl]carbamate

• ChemBase ID: 202698
• Molecular Formular: C32H41N5O6
• Molecular Mass: 591.69784
• Monoisotopic Mass: 591.30568406
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)Nc1c(ccc(c1)C)OC)NC(=O)C1CCN(C(=O)CNC(=O)OC(C)(C)C)CC1
• Canonical SMILES: COc1ccc(cc1NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)C1CCN(CC1)C(=O)CNC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C32H41N5O6/c1-20-10-11-27(42-5)25(16-20)35-30(40)26(17-22-18-33-24-9-7-6-8-23(22)24)36-29(39)21-12-14-37(15-13-21)28(38)19-34-31(41)43-32(2,3)4/h6-11,16,18,21,26,33H,12-15,17,19H2,1-5H3,(H,34,41)(H,35,40)(H,36,39)/t26-/m0/s1
• InChIKey: WYIJNPKMUJEXLH-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(4-{[(1S)-2-(1H-indol-3-yl)-1-[(2-methoxy-5-methylphenyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)-2-oxoethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(4-{[(1S)-2-(1H-indol-3-yl)-1-[(2-methoxy-5-methylphenyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)-2-oxoethyl]carbamate

Database IDs

• PubChem SID: 164258608
• PubChem CID: 16400306

CALCULATED PROPERTIES

• Acid pKa: 11.791254
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 3.066763
• LogD (pH = 7.4): 3.066747
• Log P: 3.0667634
• Molar Refractivity: 163.6585 cm^3
• Polarizability: 63.66614 Å^3
• Polar Surface Area: 141.86 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds