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

• ChemBase ID: 199514
• Molecular Formular: C30H48N4O5
• Molecular Mass: 544.72592
• Monoisotopic Mass: 544.36247066
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)NCc2ccc(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)NCc1ccc(cc1)C)C(C)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C30H48N4O5/c1-19(2)17-24(32-29(38)39-30(6,7)8)28(37)34-15-13-23(14-16-34)26(35)33-25(20(3)4)27(36)31-18-22-11-9-21(5)10-12-22/h9-12,19-20,23-25H,13-18H2,1-8H3,(H,31,36)(H,32,38)(H,33,35)/t24-,25-/m0/s1
• InChIKey: MPOGODMHFJOQGK-DQEYMECFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255424
• PubChem CID: 16399414

CALCULATED PROPERTIES

• Acid pKa: 12.554196
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.8866196
• LogD (pH = 7.4): 3.886618
• Log P: 3.8866205
• Molar Refractivity: 151.7071 cm^3
• Polarizability: 59.25919 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