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

• ChemBase ID: 200505
• Molecular Formular: C33H46N4O5
• Molecular Mass: 578.74214
• Monoisotopic Mass: 578.34682059
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)C)Cc2ccccc2)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)Cc1ccccc1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C33H46N4O5/c1-22(2)20-28(36-32(41)42-33(4,5)6)31(40)37-18-16-25(17-19-37)29(38)35-27(21-24-10-8-7-9-11-24)30(39)34-26-14-12-23(3)13-15-26/h7-15,22,25,27-28H,16-21H2,1-6H3,(H,34,39)(H,35,38)(H,36,41)/t27-,28-/m0/s1
• InChIKey: NOJZRBHTPMQHAI-NSOVKSMOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256415
• PubChem CID: 16399650

CALCULATED PROPERTIES

• Acid pKa: 12.411987
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.948547
• LogD (pH = 7.4): 4.948543
• Log P: 4.948547
• Molar Refractivity: 164.2763 cm^3
• Polarizability: 63.309612 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds