ChemSpider 2D Image | PSMA-HBED-CC | C44H62N6O17

PSMA-HBED-CC

  • Molecular FormulaC44H62N6O17
  • Average mass946.993 Da
  • Monoisotopic mass946.417175 Da
  • ChemSpider ID58827810

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1366302-52-4 [RN]
Acide N-({(1S)-1-carboxy-5-[(6-{[3-(3-{[(2-{[5-(2-carboxyéthyl)-2-hydroxybenzyl](carboxyméthyl)amino}éthyl)(carboxyméthyl)amino]méthyl}-4-hydroxyphényl)propanoyl]amino}hexanoyl)amino]pentyl}carbamoyl) -L-glutamique [French] [ACD/IUPAC Name]
L-Glutamic acid, N-[[[(1S)-1-carboxy-5-[[6-[[3-[3-[[[2-[[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl](carboxymethyl)amino]ethyl](carboxymethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropyl]amino]-1-oxohex yl]amino]pentyl]amino]carbonyl]- [ACD/Index Name]
N-({(1S)-1-Carboxy-5-[(6-{[3-(3-{[(2-{[5-(2-carboxyethyl)-2-hydroxybenzyl](carboxymethyl)amino}ethyl)(carboxymethyl)amino]methyl}-4-hydroxyphenyl)propanoyl]amino}hexanoyl)amino]pentyl}carbamoyl)-L-glu tamic acid [ACD/IUPAC Name]
N-({(1S)-1-Carboxy-5-[(6-{[3-(3-{[(2-{[5-(2-carboxyethyl)-2-hydroxybenzyl](carboxymethyl)amino}ethyl)(carboxymethyl)amino]methyl}-4-hydroxyphenyl)propanoyl]amino}hexanoyl)amino]pentyl}carbamoyl)-L-glu taminsäure [German] [ACD/IUPAC Name]
PSMA-HBED-CC
(2S)-2-[[(1S)-1-carboxy-5-[6-[3-[3-[[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid
PSMA-11

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

9AG41L3AOQ [DBID]
UNII:9AG41L3AOQ [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1275.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 199.8±3.0 kJ/mol
Flash Point: 725.0±34.3 °C
Index of Refraction: 1.602
Molar Refractivity: 234.8±0.3 cm3
#H bond acceptors: 23
#H bond donors: 12
#Freely Rotating Bonds: 35
#Rule of 5 Violations: 3
ACD/LogP: 0.20
ACD/LogD (pH 5.5): -6.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 370 Å2
Polarizability: 93.1±0.5 10-24cm3
Surface Tension: 69.8±3.0 dyne/cm
Molar Volume: 684.3±3.0 cm3

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