ChemSpider 2D Image | (2R)-2-[(2-Amino-1,3-thiazol-4-yl)methyl]-N~1~-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methyl-2-heptanyl]-N~4~-[2-(dimethylamino)-2-oxoethyl]-N~4~-[(1S)-1-phenylethyl]succinamide | C34H53N5O5S

(2R)-2-[(2-Amino-1,3-thiazol-4-yl)methyl]-N1-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methyl-2-heptanyl]-N4-[2-(dimethylamino)-2-oxoethyl]-N4-[(1S)-1-phenylethyl]succinamide

  • Molecular FormulaC34H53N5O5S
  • Average mass643.880 Da
  • Monoisotopic mass643.376770 Da
  • ChemSpider ID4883349
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(2R)-2-[(2-Amino-1,3-thiazol-4-yl)methyl]-N1-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methyl-2-heptanyl]-N4-[2-(dimethylamino)-2-oxoethyl]-N4-[(1S)-1-phenylethyl]succinamid [German] [ACD/IUPAC Name]
(2R)-2-[(2-Amino-1,3-thiazol-4-yl)methyl]-N1-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methyl-2-heptanyl]-N4-[2-(dimethylamino)-2-oxoethyl]-N4-[(1S)-1-phenylethyl]succinamide [ACD/IUPAC Name]
(2R)-2-[(2-Amino-1,3-thiazol-4-yl)méthyl]-N1-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-méthyl-2-heptanyl]-N4-[2-(diméthylamino)-2-oxoéthyl]-N4-[(1S)-1-phényléthyl]succinamide [French] [ACD/IUPAC Name]
(2s)-2-[(2-Amino-1,3-Thiazol-4-Yl)methyl]-N1-[(1s,2r,3r)-1-(Cyclohexylmethyl)-2,3-Dihydroxy-5-Methylhexyl]-N4-[2-(Dimethylamino)-2-Oxoethyl]-N4-[(1s)-1-Phenylethyl]butanediamide
Butanediamide, 2-[(2-amino-4-thiazolyl)methyl]-N1-[(1S,2R,3S)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-N4-[2-(dimethylamino)-2-oxoethyl]-N4-[(1S)-1-phenylethyl]-, (2R)- [ACD/Index Name]
0IU
DMF-PHC-HII-CHA-IP3

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 869.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.3±3.0 kJ/mol
Flash Point: 479.4±34.3 °C
Index of Refraction: 1.575
Molar Refractivity: 179.4±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 189.56
ACD/KOC (pH 5.5): 1444.71
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 209.05
ACD/KOC (pH 7.4): 1593.24
Polar Surface Area: 177 Å2
Polarizability: 71.1±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 543.4±3.0 cm3

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