tert-butyl N-[(2S)-1-(4-{[(1S)-2-methyl-1-{[(4-methylphenyl)methyl]carbamoyl}propyl]carbamoyl}piperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate

• ChemBase ID: 203738
• Molecular Formular: C33H46N4O5
• Molecular Mass: 578.74214
• Monoisotopic Mass: 578.34682059
• 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)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NCc1ccc(cc1)C)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C33H46N4O5/c1-22(2)28(30(39)34-21-25-14-12-23(3)13-15-25)36-29(38)26-16-18-37(19-17-26)31(40)27(20-24-10-8-7-9-11-24)35-32(41)42-33(4,5)6/h7-15,22,26-28H,16-21H2,1-6H3,(H,34,39)(H,35,41)(H,36,38)/t27-,28-/m0/s1
• InChIKey: RUFGZDRLDWAREU-NSOVKSMOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259648
• PubChem CID: 16400901

CALCULATED PROPERTIES

• Acid pKa: 12.56168
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.2888355
• LogD (pH = 7.4): 4.288834
• Log P: 4.288837
• Molar Refractivity: 162.6525 cm^3
• Polarizability: 63.31871 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