ChemSpider 2D Image | 1-{[(3S,6S,9S,12S,15S)-6-(2-Amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-2-butanyl]-15-(4-methoxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]carbonyl}-D-prolyl-3-m ethyl-D-valylglycinamide | C45H69N11O12S

1-{[(3S,6S,9S,12S,15S)-6-(2-Amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-2-butanyl]-15-(4-methoxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]carbonyl}-D-prolyl-3-m ethyl-D-valylglycinamide

  • Molecular FormulaC45H69N11O12S
  • Average mass988.161 Da
  • Monoisotopic mass987.484802 Da
  • ChemSpider ID111314057

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

1-{[(3S,6S,9S,12S,15S)-6-(2-Amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-2-butanyl]-15-(4-methoxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]carbonyl}-D-prolyl-3-m ethyl-D-valylglycinamid [German] [ACD/IUPAC Name]
1-{[(3S,6S,9S,12S,15S)-6-(2-Amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-2-butanyl]-15-(4-methoxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]carbonyl}-D-prolyl-3-m ethyl-D-valylglycinamide [ACD/IUPAC Name]
1-{[(3S,6S,9S,12S,15S)-6-(2-Amino-2-oxoéthyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-2-butanyl]-15-(4-méthoxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]carbonyl}-D-prolyl-3-m éthyl-D-valylglycinamide [French] [ACD/IUPAC Name]
Glycinamide, 1-[[(3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-15-[(4-methoxyphenyl)methyl]-12-[(1S)-1-methylpropyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloeicos-3- yl]carbonyl]-D-prolyl-3-methyl-D-valyl- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1473.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 227.6±3.0 kJ/mol
Flash Point: 844.7±34.3 °C
Index of Refraction: 1.533
Molar Refractivity: 251.8±0.3 cm3
#H bond acceptors: 23
#H bond donors: 13
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: -3.77
ACD/LogD (pH 5.5): -3.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 388 Å2
Polarizability: 99.8±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 810.9±3.0 cm3

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