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

• ChemBase ID: 203788
• Molecular Formular: C30H48N4O5
• Molecular Mass: 544.72592
• Monoisotopic Mass: 544.36247066
• SMILES: C(=O)([C@@H](NC(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)CC1)C(C)C)NC(c1ccccc1)C
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NC(c1ccccc1)C)C(C)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C30H48N4O5/c1-19(2)18-24(32-29(38)39-30(6,7)8)28(37)34-16-14-23(15-17-34)26(35)33-25(20(3)4)27(36)31-21(5)22-12-10-9-11-13-22/h9-13,19-21,23-25H,14-18H2,1-8H3,(H,31,36)(H,32,38)(H,33,35)/t21?,24-,25-/m0/s1
• InChIKey: PWRNHMJQHJHENI-MHKYCTGGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259698
• PubChem CID: 16400933

CALCULATED PROPERTIES

• Acid pKa: 12.531161
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.7897732
• LogD (pH = 7.4): 3.7897713
• Log P: 3.7897742
• Molar Refractivity: 151.0847 cm^3
• Polarizability: 59.334988 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