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Search term: YYYFRRSYTVJIOE-WWAIPBPMSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 1,2-Dimethyl-D-prolyl-N-[(1R,3R)-1-acetoxy-1-(4-{[(2R,4S)-1-(4-aminophenyl)-4-carboxy-2-pentanyl]carbamoyl}-1,3-thiazol-2-yl)-4-methyl-3-pentanyl]-N-methyl-L-isoleucinamide | C38H58N6O7S

1,2-Dimethyl-D-prolyl-N-[(1R,3R)-1-acetoxy-1-(4-{[(2R,4S)-1-(4-aminophenyl)-4-carboxy-2-pentanyl]carbamoyl}-1,3-thiazol-2-yl)-4-methyl-3-pentanyl]-N-methyl-L-isoleucinamide

  • Molecular FormulaC38H58N6O7S
  • Average mass742.968 Da
  • Monoisotopic mass742.408752 Da
  • ChemSpider ID59053131

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

1,2-Dimethyl-D-prolyl-N-[(1R,3R)-1-acetoxy-1-(4-{[(2R,4S)-1-(4-aminophenyl)-4-carboxy-2-pentanyl]carbamoyl}-1,3-thiazol-2-yl)-4-methyl-3-pentanyl]-N-methyl-L-isoleucinamid [German] [ACD/IUPAC Name]
1,2-Dimethyl-D-prolyl-N-[(1R,3R)-1-acetoxy-1-(4-{[(2R,4S)-1-(4-aminophenyl)-4-carboxy-2-pentanyl]carbamoyl}-1,3-thiazol-2-yl)-4-methyl-3-pentanyl]-N-methyl-L-isoleucinamide [ACD/IUPAC Name]
1,2-Diméthyl-D-prolyl-N-[(1R,3R)-1-acétoxy-1-(4-{[(2R,4S)-1-(4-aminophényl)-4-carboxy-2-pentanyl]carbamoyl}-1,3-thiazol-2-yl)-4-méthyl-3-pentanyl]-N-méthyl-L-isoleucinamide [French] [ACD/IUPAC Name]
L-Isoleucinamide, 1,2-dimethyl-D-prolyl-N-[(1R,3R)-3-(acetyloxy)-3-[4-[[[(1R,3S)-1-[(4-aminophenyl)methyl]-3-carboxybutyl]amino]carbonyl]-2-thiazolyl]-1-(1-methylethyl)propyl]-N-methyl- [ACD/Index Name]
(2{s},4{r})-4-[[2-[(1{r},3{r})-1-Acetyloxy-3-[[(2{s},3{s})-2-[[(2~{r})-1,2-Dimethylpyrrolidin-2-Yl]carbonylamino]-3-Methyl-Pentanoyl]-Methyl-Amino]-4-Methyl-Pentyl]-1,3-Thiazol-4-Yl]carbonylamino]-5-(4-Aminophenyl)-2-Methyl-Pentanoic Acid
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2-methylpentanoic acid
2007965-97-9 [RN]
6YK
C-11

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

Density: 1.2±0.1 g/cm3
Boiling Point: 932.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 142.1±3.0 kJ/mol
Flash Point: 517.8±34.3 °C
Index of Refraction: 1.562
Molar Refractivity: 202.3±0.3 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.14
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.22
Polar Surface Area: 213 Å2
Polarizability: 80.2±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 624.1±3.0 cm3

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