ChemSpider 2D Image | (4Z)-3-[(Z)-(2-{4-[Difluoro(phosphono)methyl]phenyl}-1-hydroxyethylidene)amino]-4-{[(1Z,2S)-3-{4-[difluoro(phosphono)methyl]phenyl}-1-hydroxy-1-({(6Z)-6-hydroxy-6-[(1-hydroxy-1-imino-3-sulfanyl-2-prop anyl)imino]hexyl}imino)-2-propanyl]imino}-4-hydroxybutanoic acid | C32H41F4N5O13P2S

(4Z)-3-[(Z)-(2-{4-[Difluoro(phosphono)methyl]phenyl}-1-hydroxyethylidene)amino]-4-{[(1Z,2S)-3-{4-[difluoro(phosphono)methyl]phenyl}-1-hydroxy-1-({(6Z)-6-hydroxy-6-[(1-hydroxy-1-imino-3-sulfanyl-2-prop anyl)imino]hexyl}imino)-2-propanyl]imino}-4-hydroxybutanoic acid

  • Molecular FormulaC32H41F4N5O13P2S
  • Average mass873.700 Da
  • Monoisotopic mass873.183289 Da
  • ChemSpider ID64873372

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

(4Z)-3-[(Z)-(2-{4-[Difluor(phosphono)methyl]phenyl}-1-hydroxyethyliden)amino]-4-{[(1Z,2S)-3-{4-[difluor(phosphono)methyl]phenyl}-1-hydroxy-1-({(6Z)-6-hydroxy-6-[(1-hydroxy-1-imino-3-sulfanyl-2-propany l)imino]hexyl}imino)-2-propanyl]imino}-4-hydroxybutansäure [German] [ACD/IUPAC Name]
(4Z)-3-[(Z)-(2-{4-[Difluoro(phosphono)methyl]phenyl}-1-hydroxyethylidene)amino]-4-{[(1Z,2S)-3-{4-[difluoro(phosphono)methyl]phenyl}-1-hydroxy-1-({(6Z)-6-hydroxy-6-[(1-hydroxy-1-imino-3-sulfanyl-2-prop anyl)imino]hexyl}imino)-2-propanyl]imino}-4-hydroxybutanoic acid [ACD/IUPAC Name]
Acide (4Z)-3-[(Z)-(2-{4-[difluoro(phosphono)méthyl]phényl}-1-hydroxyéthylidène)amino]-4-{[(1Z,2S)-3-{4-[difluoro(phosphono)méthyl]phényl}-1-hydroxy-1-({(6Z)-6-hydroxy-6-[(1-hydroxy-1-imino-3-sulfanyl- 2-propanyl)imino]hexyl}imino)-2-propanyl]imino}-4-hydroxybutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 3-[[(1Z)-2-[4-(difluorophosphonomethyl)phenyl]-1-hydroxyethylidene]amino]-4-[[(1S,2Z)-1-[[4-(difluorophosphonomethyl)phenyl]methyl]-2-hydroxy-2-[[(6Z)-6-hydroxy-6-[[2-hydroxy-2-imino-1- (mercaptomethyl)ethyl]imino]hexyl]imino]ethyl]imino]-4-hydroxy-, (4Z)- [ACD/Index Name]
N-{1-[5-(1-CARBAMOYL-2-MERCAPTO-ETHYLCARBAMOYL)-PENTYLCARBAMOYL]-2-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-ETHYL}-3-{2-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-ACETYLAMINO}-SUCCINAMIC ACID

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

Density: 1.6±0.1 g/cm3
Boiling Point: 1084.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 166.6±3.0 kJ/mol
Flash Point: 609.4±37.1 °C
Index of Refraction: 1.627
Molar Refractivity: 191.7±0.5 cm3
#H bond acceptors: 18
#H bond donors: 11
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: 3.38
ACD/LogD (pH 5.5): -5.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 385 Å2
Polarizability: 76.0±0.5 10-24cm3
Surface Tension: 66.5±7.0 dyne/cm
Molar Volume: 540.8±7.0 cm3

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