tert-butyl N-[(2S)-3-methyl-1-oxo-1-(4-{[(1S)-1-[(1-phenylethyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)butan-2-yl]carbamate

• ChemBase ID: 207216
• Molecular Formular: C27H42N4O5
• Molecular Mass: 502.64618
• Monoisotopic Mass: 502.31552046
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)NC(c2ccccc2)C)C)CC1)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NC(c1ccccc1)C)C)C(C)C
• InChI: InChI=1S/C27H42N4O5/c1-17(2)22(30-26(35)36-27(5,6)7)25(34)31-15-13-21(14-16-31)24(33)29-19(4)23(32)28-18(3)20-11-9-8-10-12-20/h8-12,17-19,21-22H,13-16H2,1-7H3,(H,28,32)(H,29,33)(H,30,35)/t18?,19-,22-/m0/s1
• InChIKey: RMLQDOVGEFRCIP-MLLWHUAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-3-methyl-1-oxo-1-(4-{[(1S)-1-[(1-phenylethyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)butan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-3-methyl-1-oxo-1-(4-{[(1S)-1-[(1-phenylethyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)butan-2-yl]carbamate

Database IDs

• PubChem SID: 164263126
• PubChem CID: 16401796

CALCULATED PROPERTIES

• Acid pKa: 12.702378
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5356638
• LogD (pH = 7.4): 2.5356622
• Log P: 2.535664
• Molar Refractivity: 137.4111 cm^3
• Polarizability: 53.821922 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds