ChemSpider 2D Image | (2S,5R,6R)-6-{[({[2-(4-Formyl-1-piperazinyl)-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl]carbonyl}amino)(4-hydroxyphenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxyli c acid | C29H30N8O8S

(2S,5R,6R)-6-{[({[2-(4-Formyl-1-piperazinyl)-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl]carbonyl}amino)(4-hydroxyphenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxyli c acid

  • Molecular FormulaC29H30N8O8S
  • Average mass650.662 Da
  • Monoisotopic mass650.190735 Da
  • ChemSpider ID4589496

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(2S,5R,6R)-6-{[({[2-(4-Formyl-1-piperazinyl)-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl]carbonyl}amino)(4-hydroxyphenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-carbonsäur e [German] [ACD/IUPAC Name]
(2S,5R,6R)-6-{[({[2-(4-Formyl-1-piperazinyl)-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl]carbonyl}amino)(4-hydroxyphenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxyli c acid [ACD/IUPAC Name]
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[2-[[[2-(4-formyl-1-piperazinyl)-5,8-dihydro-5-oxopyrido[2,3-d]pyrimidin-6-yl]carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-ox o-, (2S,5R,6R)- [ACD/Index Name]
Acide (2S,5R,6R)-6-{[2-({[2-(4-formyl-1-pipérazinyl)-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl]carbonyl}amino)-2-(4-hydroxyphényl)acétyl]amino}-3,3-diméthyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane- 2-carboxylique [French] [ACD/IUPAC Name]
4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((2-(4-formyl-1-piperazinyl)-1,5-dihydro-5-oxopyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2α,5α,6β))-
85550-66-9 [RN]

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

PL 385 [DBID]
PL-385 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.753
Molar Refractivity: 161.1±0.4 cm3
#H bond acceptors: 16
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 1.88
ACD/LogD (pH 5.5): -2.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 240 Å2
Polarizability: 63.9±0.5 10-24cm3
Surface Tension: 105.5±5.0 dyne/cm
Molar Volume: 394.2±5.0 cm3

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