tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-ethylphenyl)carbamoyl]-2-methylpropyl]carbamoyl}piperidin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate

• ChemBase ID: 202799
• Molecular Formular: C30H48N4O5
• Molecular Mass: 544.72592
• Monoisotopic Mass: 544.36247066
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)CC)C(C)C)CC1)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: CCc1ccc(cc1)NC(=O)[C@H](C(C)C)NC(=O)C1CCN(CC1)C(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• InChI: InChI=1S/C30H48N4O5/c1-9-21-10-12-23(13-11-21)31-27(36)25(20(4)5)33-26(35)22-14-16-34(17-15-22)28(37)24(18-19(2)3)32-29(38)39-30(6,7)8/h10-13,19-20,22,24-25H,9,14-18H2,1-8H3,(H,31,36)(H,32,38)(H,33,35)/t24-,25-/m0/s1
• InChIKey: DFZANRHKEXJNNJ-DQEYMECFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-ethylphenyl)carbamoyl]-2-methylpropyl]carbamoyl}piperidin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-ethylphenyl)carbamoyl]-2-methylpropyl]carbamoyl}piperidin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate

Database IDs

• PubChem SID: 164258709
• PubChem CID: 16400364

CALCULATED PROPERTIES

• Acid pKa: 12.467538
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.6242833
• LogD (pH = 7.4): 4.6242814
• Log P: 4.6242847
• Molar Refractivity: 153.2539 cm^3
• Polarizability: 59.24934 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds