ChemSpider 2D Image | (4S,7R,13S)-7-Benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-13-(L-tyrosylamino)-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid | C30H39N5O7S2

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

  • Molecular FormulaC30H39N5O7S2
  • Average mass645.790 Da
  • Monoisotopic mass645.229065 Da
  • ChemSpider ID23149714

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4S,7R,13S)-7-Benzyl-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,7R,13S)-7-Benzyl-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]-3,3,14,14-tetramethyl-6,9,12-trioxo-7-(phenylmethyl)-, (4S,7R,13S)- [ACD/Index Name]
Acide (4S,7R,13S)-7-benzyl-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,7R,13S)-13-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
13-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triaza-cyclotetradecane-4-carboxylic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL294616/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1038.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 159.1±3.0 kJ/mol
Flash Point: 581.9±34.3 °C
Index of Refraction: 1.653
Molar Refractivity: 170.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 2.24
ACD/LogD (pH 5.5): -0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 251 Å2
Polarizability: 67.6±0.5 10-24cm3
Surface Tension: 72.4±5.0 dyne/cm
Molar Volume: 466.0±5.0 cm3

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