ChemSpider 2D Image | N-Formyl-D-alanyl-4-bromo-L-phenylalanyl-L-prolyl-D-valyl-3-methyl-L-valyl-L-tryptophyl-L-arginyl-N-{(3S,6S,9R,12S,15S,16S)-3-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-9-benzyl-6-[(1R)-1-hydroxyet hyl]-1,13,16-trimethyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl}-3-sulfo-D-alaninamide | C80H113BrN20O21S

N-Formyl-D-alanyl-4-bromo-L-phenylalanyl-L-prolyl-D-valyl-3-methyl-L-valyl-L-tryptophyl-L-arginyl-N-{(3S,6S,9R,12S,15S,16S)-3-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-9-benzyl-6-[(1R)-1-hydroxyet hyl]-1,13,16-trimethyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl}-3-sulfo-D-alaninamide

  • Molecular FormulaC80H113BrN20O21S
  • Average mass1802.844 Da
  • Monoisotopic mass1800.729370 Da
  • ChemSpider ID30809070

  • defined stereocentres - 15 of 15 defined stereocentres

More details:

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

D-Alaninamide, N-formyl-D-alanyl-4-bromo-L-phenylalanyl-L-prolyl-D-valyl-3-methyl-L-valyl-L-tryptophyl-L-arginyl-N-[(3S,6S,9R,12S,15S,16S)-3-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-6-[(1R)-1-hyd roxyethyl]-1,13,16-trimethyl-2,5,8,11,14,18-hexaoxo-9-(phenylmethyl)-1,4,7,10,13-pentaazacyclononadec-15-yl]-3-sulfo- [ACD/Index Name]
N-Formyl-D-alanyl-4-brom-L-phenylalanyl-L-prolyl-D-valyl-3-methyl-L-valyl-L-tryptophyl-L-arginyl-N-{(3S,6S,9R,12S,15S,16S)-3-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-9-benzyl-6-[(1R)-1-hydroxyeth yl]-1,13,16-trimethyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl}-3-sulfo-D-alaninamid [German] [ACD/IUPAC Name]
N-Formyl-D-alanyl-4-bromo-L-phenylalanyl-L-prolyl-D-valyl-3-methyl-L-valyl-L-tryptophyl-L-arginyl-N-{(3S,6S,9R,12S,15S,16S)-3-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-9-benzyl-6-[(1R)-1-hydroxyet hyl]-1,13,16-trimethyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl}-3-sulfo-D-alaninamide [ACD/IUPAC Name]
N-Formyl-D-alanyl-4-bromo-L-phénylalanyl-L-prolyl-D-valyl-3-méthyl-L-valyl-L-tryptophyl-L-arginyl-N-{(3S,6S,9R,12S,15S,16S)-3-(2-amino-2-oxoéthyl)-12-(3-amino-3-oxopropyl)-9-benzyl-6-[(1R)-1-hydroxyét hyl]-1,13,16-triméthyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13-pentaazacyclononadécan-15-yl}-3-sulfo-D-alaninamide [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: 1.670
Molar Refractivity: 447.4±0.5 cm3
#H bond acceptors: 41
#H bond donors: 22
#Freely Rotating Bonds: 37
#Rule of 5 Violations: 3
ACD/LogP: -3.30
ACD/LogD (pH 5.5): -7.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 645 Å2
Polarizability: 177.4±0.5 10-24cm3
Surface Tension: 62.9±7.0 dyne/cm
Molar Volume: 1198.1±7.0 cm3

Click to predict properties on the Chemicalize site


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