ChemSpider 2D Image | N-{(2S)-1-({(3R,4R,7S,10R,13S,20R,21aS)-13-Benzyl-16-[(2S)-2-butanyl]-3-methyl-10-{[(1R,2R)-2-nitrocyclopropyl]methyl}-1,5,8,11,14,17-hexaoxo-7-[(1R)-1-phenylethyl]-20-[(1Z)-1-propen-1-yl]octadecahydr o-1H,3H-pyrrolo[2,1-c][1,4,7,10,13,16]oxapentaazacyclononadecin-4-yl}amino)-3-[(1R,2R)-2-nitrocyclopropyl]-1-oxo-2-propanyl}-5-chloro-1-hydroxy-1H-pyrrole-2-carboxamide | C54H67ClN10O14

N-{(2S)-1-({(3R,4R,7S,10R,13S,20R,21aS)-13-Benzyl-16-[(2S)-2-butanyl]-3-methyl-10-{[(1R,2R)-2-nitrocyclopropyl]methyl}-1,5,8,11,14,17-hexaoxo-7-[(1R)-1-phenylethyl]-20-[(1Z)-1-propen-1-yl]octadecahydr o-1H,3H-pyrrolo[2,1-c][1,4,7,10,13,16]oxapentaazacyclononadecin-4-yl}amino)-3-[(1R,2R)-2-nitrocyclopropyl]-1-oxo-2-propanyl}-5-chloro-1-hydroxy-1H-pyrrole-2-carboxamide

  • Molecular FormulaC54H67ClN10O14
  • Average mass1115.621 Da
  • Monoisotopic mass1114.452637 Da
  • ChemSpider ID40256528

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 14 of 15 defined stereocentres

More details:

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

1H-Pyrrole-2-carboxamide, 5-chloro-1-hydroxy-N-[(1S)-1-[[(1R,2R)-2-nitrocyclopropyl]methyl]-2-[[(3R,4R,7S,10R,13S,20R,21aS)-octadecahydro-3-methyl-16-[(1S)-1-methylpropyl]-10-[[(1R,2R)-2-nitrocyclopro pyl]methyl]-1,5,8,11,14,17-hexaoxo-7-[(1R)-1-phenylethyl]-13-(phenylmethyl)-20-[(1Z)-1-propen-1-yl]-1H,3H-pyrrolo[2,1-c][1,4,7,10,13,16]oxapentaazacyclononadecin-4-yl]amino]-2-oxoethyl]- [ACD/Index Name]
N-{(2S)-1-({(3R,4R,7S,10R,13S,20R,21aS)-13-Benzyl-16-[(2S)-2-butanyl]-3-methyl-10-{[(1R,2R)-2-nitrocyclopropyl]methyl}-1,5,8,11,14,17-hexaoxo-7-[(1R)-1-phenylethyl]-20-[(1Z)-1-propen-1-yl]octadecahydr o-1H,3H-pyrrolo[2,1-c][1,4,7,10,13,16]oxapentaazacyclononadecin-4-yl}amino)-3-[(1R,2R)-2-nitrocyclopropyl]-1-oxo-2-propanyl}-5-chlor-1-hydroxy-1H-pyrrol-2-carboxamid [German] [ACD/IUPAC Name]
N-{(2S)-1-({(3R,4R,7S,10R,13S,20R,21aS)-13-Benzyl-16-[(2S)-2-butanyl]-3-methyl-10-{[(1R,2R)-2-nitrocyclopropyl]methyl}-1,5,8,11,14,17-hexaoxo-7-[(1R)-1-phenylethyl]-20-[(1Z)-1-propen-1-yl]octadecahydr o-1H,3H-pyrrolo[2,1-c][1,4,7,10,13,16]oxapentaazacyclononadecin-4-yl}amino)-3-[(1R,2R)-2-nitrocyclopropyl]-1-oxo-2-propanyl}-5-chloro-1-hydroxy-1H-pyrrole-2-carboxamide [ACD/IUPAC Name]
N-{(2S)-1-({(3R,4R,7S,10R,13S,20R,21aS)-13-Benzyl-16-[(2S)-2-butanyl]-3-méthyl-10-{[(1R,2R)-2-nitrocyclopropyl]méthyl}-1,5,8,11,14,17-hexaoxo-7-[(1R)-1-phényléthyl]-20-[(1Z)-1-propén-1-yl]octadécahydr o-1H,3H-pyrrolo[2,1-c][1,4,7,10,13,16]oxapentaazacyclononadécin-4-yl}amino)-3-[(1R,2R)-2-nitrocyclopropyl]-1-oxo-2-propanyl}-5-chloro-1-hydroxy-1H-pyrrole-2-carboxamide [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.687
Molar Refractivity: 283.9±0.5 cm3
#H bond acceptors: 24
#H bond donors: 7
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 2.99
ACD/LogD (pH 5.5): -0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 338 Å2
Polarizability: 112.5±0.5 10-24cm3
Surface Tension: 62.4±7.0 dyne/cm
Molar Volume: 745.4±7.0 cm3

Click to predict properties on the Chemicalize site


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