ChemSpider 2D Image | 2-Amino-1,3-propanediyl bis[(2-{[2-({3-[4-(3-{[3-(beta-D-glucopyranosyloxy)-5-nitrobenzoyl]amino}propyl)-1-piperazinyl]propyl}amino)-3,4-dioxo-1-cyclobuten-1-yl]amino}ethyl)carbamate] | C63H91N15O26

2-Amino-1,3-propanediyl bis[(2-{[2-({3-[4-(3-{[3-(β-D-glucopyranosyloxy)-5-nitrobenzoyl]amino}propyl)-1-piperazinyl]propyl}amino)-3,4-dioxo-1-cyclobuten-1-yl]amino}ethyl)carbamate]

  • Molecular FormulaC63H91N15O26
  • Average mass1474.481 Da
  • Monoisotopic mass1473.625977 Da
  • ChemSpider ID26329856

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

2-Amino-1,3-propandiyl-bis[(2-{[2-({3-[4-(3-{[3-(β-D-glucopyranosyloxy)-5-nitrobenzoyl]amino}propyl)-1-piperazinyl]propyl}amino)-3,4-dioxo-1-cyclobuten-1-yl]amino}ethyl)carbamat] [German] [ACD/IUPAC Name]
2-Amino-1,3-propanediyl bis[(2-{[2-({3-[4-(3-{[3-(β-D-glucopyranosyloxy)-5-nitrobenzoyl]amino}propyl)-1-piperazinyl]propyl}amino)-3,4-dioxo-1-cyclobuten-1-yl]amino}ethyl)carbamate] [ACD/IUPAC Name]
Bis[(2-{[2-({3-[4-(3-{[3-(β-D-glucopyranosyloxy)-5-nitrobenzoyl]amino}propyl)-1-pipérazinyl]propyl}amino)-3,4-dioxo-1-cyclobutén-1-yl]amino}éthyl)carbamate] de 2-amino-1,3-propanediyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[2-[[2-[[3-[4-[3-[[3-(β-D-glucopyranosyloxy)-5-nitrobenzoyl]amino]propyl]-1-piperazinyl]propyl]amino]-3,4-dioxo-1-cyclobuten-1-yl]amino]ethyl]-, 2-amino-1,3-propanediyl ester [ACD/Index Name]
}carbamoyl)oxy]propyl N-{2-[(2-{[3-(4-{3-[(3-nitro-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]amino}-3,4-dioxocyclobut-1-en-1-yl
2-amino-3-[({2-[(2-{[3-(4-{3-[(3-nitro-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]ethyl
2-amino-3-[({2-[(2-{[3-(4-{3-[(3-nitro-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]ethyl}carbamoyl)oxy]propyl N-{2-[(2-{[3-(4-{3-[(3-nitro-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]ethyl}carbamate
BV3

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: 1.686
Molar Refractivity: 358.1±0.4 cm3
#H bond acceptors: 41
#H bond donors: 18
#Freely Rotating Bonds: 42
#Rule of 5 Violations: 3
ACD/LogP: -6.14
ACD/LogD (pH 5.5): -9.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 581 Å2
Polarizability: 142.0±0.5 10-24cm3
Surface Tension: 96.9±5.0 dyne/cm
Molar Volume: 941.3±5.0 cm3

Click to predict properties on the Chemicalize site


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