tert-butyl N-[(2S)-4-methyl-1-oxo-1-(4-{[(1S)-1-{[4-(propan-2-yl)phenyl]carbamoyl}ethyl]carbamoyl}piperidin-1-yl)pentan-2-yl]carbamate

• ChemBase ID: 199444
• Molecular Formular: C29H46N4O5
• Molecular Mass: 530.69934
• Monoisotopic Mass: 530.34682059
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)C(C)C)C)CC1)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)C(C)C)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C29H46N4O5/c1-18(2)17-24(32-28(37)38-29(6,7)8)27(36)33-15-13-22(14-16-33)26(35)30-20(5)25(34)31-23-11-9-21(10-12-23)19(3)4/h9-12,18-20,22,24H,13-17H2,1-8H3,(H,30,35)(H,31,34)(H,32,37)/t20-,24-/m0/s1
• InChIKey: UJYQCXUDTBPRKW-RDPSFJRHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-4-methyl-1-oxo-1-(4-{[(1S)-1-{[4-(propan-2-yl)phenyl]carbamoyl}ethyl]carbamoyl}piperidin-1-yl)pentan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-isopropylphenyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate

Database IDs

• PubChem SID: 164255354
• PubChem CID: 16399401

CALCULATED PROPERTIES

• Acid pKa: 12.521657
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.023808
• LogD (pH = 7.4): 4.0238056
• Log P: 4.0238085
• Molar Refractivity: 148.8069 cm^3
• Polarizability: 57.410507 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds