benzyl N-[(1R)-1-{[(1R)-1-[(1-{N'-[(tert-butoxy)carbonyl]hydrazinecarbonyl}-1-methylethyl)carbamoyl]ethyl]carbamoyl}ethyl]carbamate

• ChemBase ID: 183440
• Molecular Formular: C23H35N5O7
• Molecular Mass: 493.5533
• Monoisotopic Mass: 493.25364849
• SMILES: C(=O)(C(NC(=O)[C@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)C)C)(C)C)NNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(N[C@@H](C(=O)N[C@@H](C(=O)NC(C(=O)NNC(=O)OC(C)(C)C)(C)C)C)C)OCc1ccccc1
• InChI: InChI=1S/C23H35N5O7/c1-14(25-20(32)34-13-16-11-9-8-10-12-16)17(29)24-15(2)18(30)26-23(6,7)19(31)27-28-21(33)35-22(3,4)5/h8-12,14-15H,13H2,1-7H3,(H,24,29)(H,25,32)(H,26,30)(H,27,31)(H,28,33)/t14-,15-/m1/s1
• InChIKey: SNLDOLGYCJWVFX-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(1R)-1-{[(1R)-1-[(1-{N'-[(tert-butoxy)carbonyl]hydrazinecarbonyl}-1-methylethyl)carbamoyl]ethyl]carbamoyl}ethyl]carbamate
• IUPAC Traditional name: benzyl N-[(1R)-1-{[(1R)-1-({1-[N'-(tert-butoxycarbonyl)hydrazinecarbonyl]-1-methylethyl}carbamoyl)ethyl]carbamoyl}ethyl]carbamate

Database IDs

• PubChem SID: 164239350
• PubChem CID: 45490426

CALCULATED PROPERTIES

• Acid pKa: 10.072362
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): 1.2204759
• LogD (pH = 7.4): 1.219669
• Log P: 1.2204863
• Molar Refractivity: 125.6027 cm^3
• Polarizability: 49.19664 Å^3
• Polar Surface Area: 163.96 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Conformers
• Classification: Rare Derivatives of Natural Compounds