ChemSpider 2D Image | 2-Amino-1,3-propanediyl bis[(3-{2-[2-(3-{[2-({3-[4-(3-{[3-(beta-D-glucopyranosyloxy)-5-nitrobenzoyl]amino}propyl)-1-piperazinyl]propyl}amino)-3,4-dioxo-1-cyclobuten-1-yl]amino}propoxy)ethoxy]ethoxy}pr opyl)carbamate] | C79H123N15O32

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

  • Molecular FormulaC79H123N15O32
  • Average mass1794.903 Da
  • Monoisotopic mass1793.845825 Da
  • ChemSpider ID26329763

  • 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[(3-{2-[2-(3-{[2-({3-[4-(3-{[3-(β-D-glucopyranosyloxy)-5-nitrobenzoyl]amino}propyl)-1-piperazinyl]propyl}amino)-3,4-dioxo-1-cyclobuten-1-yl]amino}propoxy)ethoxy]ethoxy}pro pyl)carbamat] [German] [ACD/IUPAC Name]
2-Amino-1,3-propanediyl bis[(3-{2-[2-(3-{[2-({3-[4-(3-{[3-(β-D-glucopyranosyloxy)-5-nitrobenzoyl]amino}propyl)-1-piperazinyl]propyl}amino)-3,4-dioxo-1-cyclobuten-1-yl]amino}propoxy)ethoxy]ethoxy}pr opyl)carbamate] [ACD/IUPAC Name]
Bis[(3-{2-[2-(3-{[2-({3-[4-(3-{[3-(β-D-glucopyranosyloxy)-5-nitrobenzoyl]amino}propyl)-1-pipérazinyl]propyl}amino)-3,4-dioxo-1-cyclobutén-1-yl]amino}propoxy)éthoxy]éthoxy}propyl)carbamate] de 2-ami no-1,3-propanediyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[3-[2-[2-[3-[[2-[[3-[4-[3-[[3-(β-D-glucopyranosyloxy)-5-nitrobenzoyl]amino]propyl]-1-piperazinyl]propyl]amino]-3,4-dioxo-1-cyclobuten-1-yl]amino]propoxy]ethoxy]ethoxy]propyl]-, 2-a mino-1,3-propanediyl ester [ACD/Index Name]
2-amino-3-[({3-[2-(2-{3-[(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)am
BV4
ino]propoxy}ethoxy)ethoxy]propyl}carbamoyl)oxy]propyl N-{3-[2-(2-{3-[(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)

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: 1.640
Molar Refractivity: 442.7±0.4 cm3
#H bond acceptors: 47
#H bond donors: 18
#Freely Rotating Bonds: 64
#Rule of 5 Violations: 3
ACD/LogP: -7.03
ACD/LogD (pH 5.5): -9.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 636 Å2
Polarizability: 175.5±0.5 10-24cm3
Surface Tension: 83.5±5.0 dyne/cm
Molar Volume: 1229.4±5.0 cm3

Click to predict properties on the Chemicalize site


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