ChemSpider 2D Image | N-Formyl-D-alanyl-4-bromo-L-phenylalanyl-L-prolyl-D-valyl-L-valyl-D-tryptophyl-L-arginyl-N-[(3R,9R,12S,15S,16R)-3-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-9-benzyl-13,16-dimethyl-2,5,8,11,14-pent aoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]-3-sulfo-D-alaninamide | C73H100BrN19O20S

N-Formyl-D-alanyl-4-bromo-L-phenylalanyl-L-prolyl-D-valyl-L-valyl-D-tryptophyl-L-arginyl-N-[(3R,9R,12S,15S,16R)-3-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-9-benzyl-13,16-dimethyl-2,5,8,11,14-pent aoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]-3-sulfo-D-alaninamide

  • Molecular FormulaC73H100BrN19O20S
  • Average mass1675.659 Da
  • Monoisotopic mass1673.629639 Da
  • ChemSpider ID17288031

  • defined stereocentres - 13 of 13 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-L-valyl-D-tryptophyl-L-arginyl-N-[(3R,9R,12S,15S,16R)-3-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-13,16-dimethyl-2,5,8,11,1 4-pentaoxo-9-(phenylmethyl)-1-oxa-4,7,10,13-tetraazacyclohexadec-15-yl]-3-sulfo- [ACD/Index Name]
N-Formyl-D-alanyl-4-brom-L-phenylalanyl-L-prolyl-D-valyl-L-valyl-D-tryptophyl-L-arginyl-N-[(3R,9R,12S,15S,16R)-3-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-9-benzyl-13,16-dimethyl-2,5,8,11,14-penta oxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]-3-sulfo-D-alaninamid [German] [ACD/IUPAC Name]
N-Formyl-D-alanyl-4-bromo-L-phenylalanyl-L-prolyl-D-valyl-L-valyl-D-tryptophyl-L-arginyl-N-[(3R,9R,12S,15S,16R)-3-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-9-benzyl-13,16-dimethyl-2,5,8,11,14-pent aoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]-3-sulfo-D-alaninamide [ACD/IUPAC Name]
N-Formyl-D-alanyl-4-bromo-L-phénylalanyl-L-prolyl-D-valyl-L-valyl-D-tryptophyl-L-arginyl-N-[(3R,9R,12S,15S,16R)-3-(2-amino-2-oxoéthyl)-12-(3-amino-3-oxopropyl)-9-benzyl-13,16-diméthyl-2,5,8,11,14-pent aoxo-1-oxa-4,7,10,13-tétraazacyclohexadécan-15-yl]-3-sulfo-D-alaninamide [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1208206/

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: 1.682
Molar Refractivity: 410.9±0.5 cm3
#H bond acceptors: 39
#H bond donors: 21
#Freely Rotating Bonds: 36
#Rule of 5 Violations: 3
ACD/LogP: -3.36
ACD/LogD (pH 5.5): -6.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 614 Å2
Polarizability: 162.9±0.5 10-24cm3
Surface Tension: 65.4±7.0 dyne/cm
Molar Volume: 1085.0±7.0 cm3

Click to predict properties on the Chemicalize site


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