benzyl N-[(1S)-1-{[(1S)-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamate

• ChemBase ID: 1659
• Molecular Formular: C25H33N3O5
• Molecular Mass: 455.54662
• Monoisotopic Mass: 455.24202117
• SMILES: [C@@H](CO)(Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
• Canonical SMILES: OC[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C)Cc1ccccc1
• InChI: InChI=1S/C25H33N3O5/c1-17(2)22(24(31)27-21(15-29)14-19-10-6-4-7-11-19)28-23(30)18(3)26-25(32)33-16-20-12-8-5-9-13-20/h4-13,17-18,21-22,29H,14-16H2,1-3H3,(H,26,32)(H,27,31)(H,28,30)/t18-,21-,22-/m0/s1
• InChIKey: QLOIOASGERKBSU-NYVOZVTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(1S)-1-{[(1S)-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamate
• IUPAC Traditional name: benzyl N-[(1S)-1-{[(1S)-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamate
• Synonyms: Tl-3-093

Database IDs

• PubChem SID: 160965116; 46508148
• PubChem CID: 444425

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.459724
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.7344086
• LogD (pH = 7.4): 2.7344053
• Log P: 2.7344086
• Molar Refractivity: 124.5193 cm^3
• Polarizability: 48.808167 Å^3
• Polar Surface Area: 116.76 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.87
• LOG S: -4.69
• Solubility (Water): 9.41e-03 g/l

DETAILS

DrugBank - DB01891

Drug information: experimental