ChemSpider 2D Image | (4S,7S,13S)-7-(4-Chlorobenzyl)-3,3,14,14-tetramethyl-6,9,12-trioxo-13-(L-tyrosylamino)-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid | C30H38ClN5O7S2

(4S,7S,13S)-7-(4-Chlorobenzyl)-3,3,14,14-tetramethyl-6,9,12-trioxo-13-(L-tyrosylamino)-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid

  • Molecular FormulaC30H38ClN5O7S2
  • Average mass680.235 Da
  • Monoisotopic mass679.190125 Da
  • ChemSpider ID140301
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(4S,7S,13S)-7-(4-Chlorbenzyl)-3,3,14,14-tetramethyl-6,9,12-trioxo-13-(L-tyrosylamino)-1,2-dithia-5,8,11-triazacyclotetradecan-4-carbonsäure [German] [ACD/IUPAC Name]
(4S,7S,13S)-7-(4-Chlorobenzyl)-3,3,14,14-tetramethyl-6,9,12-trioxo-13-(L-tyrosylamino)-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid [ACD/IUPAC Name]
1,2-Dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid, 13-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-7-[(4-chlorophenyl)methyl]-3,3,14,14-tetramethyl-6,9,12-trioxo-, (4S,7S,13S)- [ACD/Index Name]
122507-47-5 [RN]
Acide (4S,7S,13S)-7-(4-chlorobenzyl)-3,3,14,14-tétraméthyl-6,9,12-trioxo-13-(L-tyrosylamino)-1,2-dithia-5,8,11-triazacyclotétradécane-4-carboxylique [French] [ACD/IUPAC Name]
(4S,7S,13S)-13-[(2S)-2-AMINO-3-(4-HYDROXYPHENYL)PROPANAMIDO]-7-[(4-CHLOROPHENYL)METHYL]-3,3,14,14-TETRAMETHYL-6,9,12-TRIOXO-1,2-DITHIA-5,8,11-TRIAZACYCLOTETRADECANE-4-CARBOXYLIC ACID
(4S,7S,13S)-13-[(S)-2-amino-3-(4-hydroxy-phenyl)-propionylamino]-7-(4-chloro-benzyl)-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triaza-cyclotetradecane-4-carboxylic acid
(4S,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-[(4-chlorophenyl)methyl]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
(D-Pen(2)-pcl-phe(4)-D-pen(5))enkephalin
(D-Pen2,5, pCl-Phe4)enkephalin
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 1052.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 161.3±3.0 kJ/mol
Flash Point: 590.0±34.3 °C
Index of Refraction: 1.657
Molar Refractivity: 175.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 2.83
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.67
ACD/LogD (pH 7.4): -0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 251 Å2
Polarizability: 69.5±0.5 10-24cm3
Surface Tension: 73.7±5.0 dyne/cm
Molar Volume: 476.7±5.0 cm3

Click to predict properties on the Chemicalize site






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