ChemSpider 2D Image | (2S,5R)-3,3-Dimethyl-6-{[{[(4-octyl-2,3-dioxo-1-piperazinyl)carbonyl]amino}(phenyl)acetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid | C29H39N5O7S

(2S,5R)-3,3-Dimethyl-6-{[{[(4-octyl-2,3-dioxo-1-piperazinyl)carbonyl]amino}(phenyl)acetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

  • Molecular FormulaC29H39N5O7S
  • Average mass601.714 Da
  • Monoisotopic mass601.257019 Da
  • ChemSpider ID2305582

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(2S,5R)-3,3-Dimethyl-6-{[{[(4-octyl-2,3-dioxo-1-piperazinyl)carbonyl]amino}(phenyl)acetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-carbonsäure [German] [ACD/IUPAC Name]
(2S,5R)-3,3-Dimethyl-6-{[{[(4-octyl-2,3-dioxo-1-piperazinyl)carbonyl]amino}(phenyl)acetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid [ACD/IUPAC Name]
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-6-[[2-[[(4-octyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-2-phenylacetyl]amino]-7-oxo-, (2S,5R)- [ACD/Index Name]
Acide (2S,5R)-3,3-diméthyl-6-[(2-{[(4-octyl-2,3-dioxo-1-pipérazinyl)carbonyl]amino}-2-phénylacétyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylique [French] [ACD/IUPAC Name]
(2S,5R)-3,3-DIMETHYL-6-[2-(4-OCTYL-2,3-DIOXOPIPERAZINE-1-CARBONYLAMINO)-2-PHENYLACETAMIDO]-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID
4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-6-(((((4-octyl-2,3-dioxo-1-piperazinyl)carboxyl)amino)phenylacetyl)amino)-7-oxo-, (2S-(2-α,5-α,6-β(S*)))-
59703-98-9 [RN]

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

BRN 1066231 [DBID]
T 1213 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.634
Molar Refractivity: 156.2±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.11
ACD/LogD (pH 7.4): 0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 182 Å2
Polarizability: 61.9±0.5 10-24cm3
Surface Tension: 69.4±5.0 dyne/cm
Molar Volume: 436.9±5.0 cm3

Click to predict properties on the Chemicalize site


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