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

• ChemBase ID: 210364
• Molecular Formular: C26H39N5O6
• Molecular Mass: 517.61776
• Monoisotopic Mass: 517.29003399
• SMILES: C(=O)(C1(NC(=O)[C@H](NC(=O)OCc2ccccc2)C)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](NC(=O)OCc1ccccc1)C)C
• InChI: InChI=1S/C26H39N5O6/c1-17(2)14-20(23(34)28-15-21(27)32)30-24(35)26(12-8-5-9-13-26)31-22(33)18(3)29-25(36)37-16-19-10-6-4-7-11-19/h4,6-7,10-11,17-18,20H,5,8-9,12-16H2,1-3H3,(H2,27,32)(H,28,34)(H,29,36)(H,30,35)(H,31,33)/t18-,20-/m1/s1
• InChIKey: OQUMAIALNAQPIJ-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266274
• PubChem CID: 16403260

CALCULATED PROPERTIES

• Rotatable Bonds: 13
• Lipinski's Rule of Five: false
• Acid pKa: 11.96716
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): 1.3113991
• LogD (pH = 7.4): 1.3113889
• Log P: 1.3113993
• Molar Refractivity: 135.6315 cm^3
• Polarizability: 53.242027 Å^3
• Polar Surface Area: 168.72 Å^2

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds