benzyl N-[(1R)-1-[(1-{[(1R)-1-[(carbamoylmethyl)carbamoyl]-3-methylbutyl]carbamoyl}cyclohexyl)carbamoyl]-2-phenylethyl]carbamate

• ChemBase ID: 181283
• Molecular Formular: C32H43N5O6
• Molecular Mass: 593.71372
• Monoisotopic Mass: 593.32133412
• SMILES: C(=O)(C1(NC(=O)[C@H](NC(=O)OCc2ccccc2)Cc2ccccc2)CCCCC1)N[C@@H](C(=O)NCC(=O)N)CC(C)C
• Canonical SMILES: CC(C[C@H](C(=O)NCC(=O)N)NC(=O)C1(CCCCC1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C32H43N5O6/c1-22(2)18-25(28(39)34-20-27(33)38)35-30(41)32(16-10-5-11-17-32)37-29(40)26(19-23-12-6-3-7-13-23)36-31(42)43-21-24-14-8-4-9-15-24/h3-4,6-9,12-15,22,25-26H,5,10-11,16-21H2,1-2H3,(H2,33,38)(H,34,39)(H,35,41)(H,36,42)(H,37,40)/t25-,26-/m1/s1
• InChIKey: SDEOENPTQLLONB-CLJLJLNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(1R)-1-[(1-{[(1R)-1-[(carbamoylmethyl)carbamoyl]-3-methylbutyl]carbamoyl}cyclohexyl)carbamoyl]-2-phenylethyl]carbamate
• IUPAC Traditional name: benzyl N-[(1R)-1-[(1-{[(1R)-1-(carbamoylmethylcarbamoyl)-3-methylbutyl]carbamoyl}cyclohexyl)carbamoyl]-2-phenylethyl]carbamate

Database IDs

• PubChem SID: 164237193
• PubChem CID: 16395170

CALCULATED PROPERTIES

• Acid pKa: 11.9804945
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): 2.9677255
• LogD (pH = 7.4): 2.9677155
• Log P: 2.9677258
• Molar Refractivity: 160.2505 cm^3
• Polarizability: 62.789795 Å^3
• Polar Surface Area: 168.72 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds