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ChemSpider 2D Image | N-{(2S)-2-[(N-Acetyl-D-gamma-glutamyl)amino]-4-[(2R)-4-carboxy-2-{(R)-carboxy[(phenylacetyl)amino]methyl}-3,6-dihydro-2H-1,3-thiazin-5-yl]butanoyl}-D-alanyl-D-alanine | C32H42N6O13S

N-{(2S)-2-[(N-Acetyl-D-γ-glutamyl)amino]-4-[(2R)-4-carboxy-2-{(R)-carboxy[(phenylacetyl)amino]methyl}-3,6-dihydro-2H-1,3-thiazin-5-yl]butanoyl}-D-alanyl-D-alanine

  • Molecular FormulaC32H42N6O13S
  • Average mass750.773 Da
  • Monoisotopic mass750.253052 Da
  • ChemSpider ID16743898

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Date of deprecation: 14:52, May 21, 2015
Reason for deprecation: Deprecate record: there are no supporting data sources.

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  • Chemically impossible structures (eg. incorrect valence atoms)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2R)-5-{(3S,4Z)-4-{[(1Z,2R)-1-{[(1R)-1-Carboxyethyl]imino}-1-hydroxy-2-propanyl]imino}-3-[(Z)-{(4R)-4-carboxy-1-hydroxy-4-[(Z)-(1-hydroxyethyliden)amino]butyliden}amino]-4-hydroxybutyl}-2-{(R)-carboxy [(Z)-(1-hydroxy-2-phenylethyliden)amino]methyl}-3,6-dihydro-2H-1,3-thiazin-4-carbonsäure [German] [ACD/IUPAC Name]
(2R)-5-{(3S,4Z)-4-{[(1Z,2R)-1-{[(1R)-1-Carboxyethyl]imino}-1-hydroxy-2-propanyl]imino}-3-[(Z)-{(4R)-4-carboxy-1-hydroxy-4-[(Z)-(1-hydroxyethylidene)amino]butylidene}amino]-4-hydroxybutyl}-2-{(R)-carbo xy[(Z)-(1-hydroxy-2-phenylethylidene)amino]methyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid [ACD/IUPAC Name]
2H-1,3-Thiazine-2-acetic acid, 4-carboxy-5-[(3S,4Z)-4-[[(1R,2Z)-2-[[(1R)-1-carboxyethyl]imino]-2-hydroxy-1-methylethyl]imino]-3-[[(1Z,4R)-4-carboxy-1-hydroxy-4-[[(1Z)-1-hydroxyethylidene]amino]butylid ;ene]amino]-4-hydroxybutyl]-3,6-dihydro-α-[[(1Z)-1-hydroxy-2-phenylethylidene]amino]-, (αR,2R)- [ACD/Index Name]
5-{3-(S)-(4-(R)-ACETYLAMINO-4-CARBOXY-BUTYRYLAMINO)-3-[1-(R)-(1-(R)-CARBOXY-ETHYLCARBAMOYL)-ETHYLCARBAMOYL]-PROPYL}-2-(CARBOXY-PHENYLACETYLAMINO-METHYL)-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID
Acide (2R)-5-{(3S,4Z)-4-{[(1Z,2R)-1-{[(1R)-1-carboxyéthyl]imino}-1-hydroxy-2-propanyl]imino}-3-[(Z)-{(4R)-4-carboxy-1-hydroxy-4-[(Z)-(1-hydroxyéthylidène)amino]butylidène}amino]-4-hydroxybutyl}-2-{(R) -carboxy[(Z)-(1-hydroxy-2-phényléthylidène)amino]méthyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylique [French] [ACD/IUPAC Name]
D-Alanine, N-[(2S)-2-[[(4R)-4-(acetylamino)-4-carboxy-1-oxobutyl]amino]-4-[(2R)-4-carboxy-2-[(R)-carboxy[(2-phenylacetyl)amino]methyl]-3,6-dihydro-2H-1,3-thiazin-5-yl]-1-oxobutyl]-D-alanyl- [ACD/Index Name]
N-{(2S)-2-[(N-Acétyl-D-γ-glutamyl)amino]-4-[(2R)-4-carboxy-2-{(R)-carboxy[(2-phénylacétyl)amino]méthyl}-3,6-dihydro-2H-1,3-thiazin-5-yl]butanoyl}-D-alanyl-D-alanine [French] [ACD/IUPAC Name]
N-{(2S)-2-[(N-Acetyl-D-γ-glutamyl)amino]-4-[(2R)-4-carboxy-2-{(R)-carboxy[(phenylacetyl)amino]methyl}-3,6-dihydro-2H-1,3-thiazin-5-yl]butanoyl}-D-alanyl-D-alanin [German] [ACD/IUPAC Name]
N-{(2S)-2-[(N-Acetyl-D-γ-glutamyl)amino]-4-[(2R)-4-carboxy-2-{(R)-carboxy[(phenylacetyl)amino]methyl}-3,6-dihydro-2H-1,3-thiazin-5-yl]butanoyl}-D-alanyl-D-alanine [ACD/IUPAC Name]
BEK
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 1316.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 207.4±3.0 kJ/mol
Flash Point: 750.2±34.3 °C
Index of Refraction: 1.591
Molar Refractivity: 180.1±0.3 cm3
#H bond acceptors: 19
#H bond donors: 10
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: -0.53
ACD/LogD (pH 5.5): -6.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 332 Å2
Polarizability: 71.4±0.5 10-24cm3
Surface Tension: 66.2±3.0 dyne/cm
Molar Volume: 533.0±3.0 cm3

Click to predict properties on the Chemicalize site


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