ChemSpider 2D Image | N-[(1-{[10-(3-Amino-3-oxopropyl)-7-(2-ammonio-2-oxoethyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-2-pyrrolidinyl)carbonyl]-5-{[a mmonio(imino)methyl]amino}-1-[(2-ammonio-2-oxoethyl)amino]-1-oxo-2-pentanaminium | C46H68N14O12S2

N-[(1-{[10-(3-Amino-3-oxopropyl)-7-(2-ammonio-2-oxoethyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-2-pyrrolidinyl)carbonyl]-5-{[a mmonio(imino)methyl]amino}-1-[(2-ammonio-2-oxoethyl)amino]-1-oxo-2-pentanaminium

  • Molecular FormulaC46H68N14O12S2
  • Average mass1073.246 Da
  • Monoisotopic mass1072.456055 Da
  • ChemSpider ID21234303

  • Charge - Charge

More details:

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

Glycinamide, 1-[[7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentaazacycloeicos-4-yl]carbonyl]prolylarg inyl-, conjugate tetraacid [ACD/Index Name]
N-[(1-{[10-(3-Amino-3-oxopropyl)-7-(2-ammonio-2-oxoethyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-2-pyrrolidinyl)carbonyl]-5-{[a mmonio(imino)methyl]amino}-1-[(2-ammonio-2-oxoethyl)amino]-1-oxo-2-pentanaminium [ACD/IUPAC Name]
N-[(1-{[10-(3-Amino-3-oxopropyl)-7-(2-ammonio-2-oxoethyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-2-pyrrolidinyl)carbonyl]-5-{[a mmonio(imino)methyl]amino}-1-[(2-ammonio-2-oxoethyl)amino]-1-oxo-2-pentanaminium [German] [ACD/IUPAC Name]
N-[(1-{[10-(3-Amino-3-oxopropyl)-7-(2-ammonio-2-oxoéthyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-2-pyrrolidinyl)carbonyl]-5-{[a mmonio(imino)méthyl]amino}-1-[(2-ammonio-2-oxoéthyl)amino]-1-oxo-2-pentanaminium [French] [ACD/IUPAC Name]

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

Density:
Boiling Point: 1350.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 213.6±3.0 kJ/mol
Flash Point: 770.6±37.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 26
#H bond donors: 18
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: -4.47
ACD/LogD (pH 5.5): -8.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 520 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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