ChemSpider 2D Image | 2-[(8S,11S)-11-{(1R)-1-Hydroxy-2-[(3-methylbutyl)(phenylsulfonyl)amino]ethyl}-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide | C29H40N4O7S

2-[(8S,11S)-11-{(1R)-1-Hydroxy-2-[(3-methylbutyl)(phenylsulfonyl)amino]ethyl}-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide

  • Molecular FormulaC29H40N4O7S
  • Average mass588.716 Da
  • Monoisotopic mass588.261780 Da
  • ChemSpider ID410366

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-(11-{2-[BENZENESULFONYL-(3-METHYL-BUTYL)-AMINO]-1-HYDROXY-ETHYL}-6,9-DIOXO-2-OXA-7,10-DIAZA-BICYCLO[11.2.2]HEPTADECA-1(16),13(17),14-TRIEN-8-YL)-ACETAMIDE, INHIBITOR 2
2-[(8S,11S)-11-{(1R)-1-Hydroxy-2-[(3-methylbutyl)(phenylsulfonyl)amino]ethyl}-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamid [German] [ACD/IUPAC Name]
2-[(8S,11S)-11-{(1R)-1-Hydroxy-2-[(3-methylbutyl)(phenylsulfonyl)amino]ethyl}-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide [ACD/IUPAC Name]
2-[(8S,11S)-11-{(1R)-1-Hydroxy-2-[(3-méthylbutyl)(phénylsulfonyl)amino]éthyl}-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadéca-1(15),13,16-trién-8-yl]acétamide [French] [ACD/IUPAC Name]
2-Oxa-7,10-diazabicyclo[11.2.2]heptadeca-13,15,16-triene-8-acetamide, 11-[(1R)-1-hydroxy-2-[(3-methylbutyl)(phenylsulfonyl)amino]ethyl]-6,9-dioxo-, (8S,11S)- [ACD/Index Name]
2-(3-{(1R)-1-Hydroxy-2-[(3-methylbutyl)(phenylsulfonyl)amino]ethyl}(3S,6S)-4,7-diaza-12-oxa-5,8-dioxobicyclo[11.2.2]heptadeca-1(15),13,16-trien-6-yl)acetamide
2-[(8S,11S)-11-[(1R)-1-hydroxy-2-[N-(3-methylbutyl)benzenesulfonamido]ethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide
2-[(8S,11S)-11-{(1R)-1-HYDROXY-2-[ISOPENTYL(PHENYLSULFONYL)AMINO]ETHYL}-6,9-DIOXO-2-OXA-7,10-DIAZABICYCLO[11.2.2]HEPTADECA-1(15),13,16-TRIEN-8-YL]ACETAMIDE
HBH
Macrocyclic Peptidomimetic Inhibitor 2

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS050801 [DBID]
AIDS-050801 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.554
Molar Refractivity: 155.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.87
ACD/KOC (pH 5.5): 284.94
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.87
ACD/KOC (pH 7.4): 284.94
Polar Surface Area: 177 Å2
Polarizability: 61.6±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 484.3±3.0 cm3

Click to predict properties on the Chemicalize site


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