N-{2-[(3aS,5R,7aR)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}-N-[(2S,3S)-3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl]-3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanamide

• ChemBase ID: 2766
• Molecular Formular: C46H51N3O10
• Molecular Mass: 805.91124
• Monoisotopic Mass: 805.35744485
• SMILES: COc1cc(cc(OC)c1OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC[C@H]1CC[C@H]2OCO[C@H]2C1)C(=O)CCN1C(=O)c2ccccc2C1=O
• Canonical SMILES: COc1cc(cc(c1OCc1ccccc1)OC)C(=O)N[C@H]([C@H](CN(C(=O)CCN1C(=O)c2c(C1=O)cccc2)CC[C@H]1CC[C@@H]2[C@H](C1)OCO2)O)Cc1ccccc1
• InChI: InChI=1S/C46H51N3O10/c1-55-40-25-33(26-41(56-2)43(40)57-28-32-13-7-4-8-14-32)44(52)47-36(23-30-11-5-3-6-12-30)37(50)27-48(21-19-31-17-18-38-39(24-31)59-29-58-38)42(51)20-22-49-45(53)34-15-9-10-16-35(34)46(49)54/h3-16,25-26,31,36-39,50H,17-24,27-29H2,1-2H3,(H,47,52)/t31-,36+,37+,38-,39+/m1/s1
• InChIKey: PJQGNNQTZMYXOB-SCOKUSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(3aS,5R,7aR)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}-N-[(2S,3S)-3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl]-3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanamide
• IUPAC Traditional name: N-{2-[(3aS,5R,7aR)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}-N-[(2S,3S)-3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
• Synonyms: N-(1-Benzyl-3-{[3-(1,3-Dioxo-1,3-Dihydro-Isoindol-2-Yl)-Propionyl]-[2-(Hexahydro-Benzo[1,3]Dioxol-5-Yl)-Ethyl]-Amino}-2-Hydroxy-Propyl)-4-Benzyloxy-3,5-Dimethoxy-Benzamide

Database IDs

• PubChem SID: 46505048; 160966214
• PubChem CID: 46936567

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.984085
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): 5.086672
• LogD (pH = 7.4): 5.086673
• Log P: 5.086673
• Molar Refractivity: 219.4746 cm^3
• Polarizability: 84.558304 Å^3
• Polar Surface Area: 153.17 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.85
• LOG S: -5.91
• Solubility (Water): 9.88e-04 g/l

DETAILS

DrugBank - DB03063

Drug information: experimental