ChemSpider 2D Image | N-{(2R,4S,5S)-5-[(L-alpha-Aspartyl-L-valyl-L-asparaginyl)amino]-4-hydroxy-2,7-dimethyloctanoyl}-L-alanyl-L-alpha-aspartyl-L-phenylalanine | C39H60N8O14

N-{(2R,4S,5S)-5-[(L-α-Aspartyl-L-valyl-L-asparaginyl)amino]-4-hydroxy-2,7-dimethyloctanoyl}-L-alanyl-L-α-aspartyl-L-phenylalanine

  • Molecular FormulaC39H60N8O14
  • Average mass864.939 Da
  • Monoisotopic mass864.422913 Da
  • ChemSpider ID178515

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

L-Phenylalanine, N-[(2R,4S,5S)-5-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxy-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-1,4-dioxobutyl]amino]-4-hydroxy-2,7-dimethyl-1-oxooctyl]-L-alanyl-L-al pha-aspartyl- [ACD/Index Name]
N-{(2R,4S,5S)-5-[(L-α-Asparagyl-L-valyl-L-asparaginyl)amino]-4-hydroxy-2,7-dimethyloctanoyl}-L-alanyl-L-α-asparagyl-L-phenylalanin [German] [ACD/IUPAC Name]
N-{(2R,4S,5S)-5-[(L-α-Aspartyl-L-valyl-L-asparaginyl)amino]-4-hydroxy-2,7-dimethyloctanoyl}-L-alanyl-L-α-aspartyl-L-phenylalanine [ACD/IUPAC Name]
N-{(2R,4S,5S)-5-[(L-α-Aspartyl-L-valyl-L-asparaginyl)amino]-4-hydroxy-2,7-diméthyloctanoyl}-L-alanyl-L-α-aspartyl-L-phénylalanine [French] [ACD/IUPAC Name]
(3S)-3-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(2S)-2-AMINO-3-CARBOXYPROPANAMIDO]-3-METHYLBUTANAMIDO]-3-CARBAMOYLPROPANAMIDO]-4-HYDROXY-2,7-DIMETHYLOCTANAMIDO]PROPANAMIDO]-3-{[(1S)-1-CARBOXY-2-PHENYLETHYL]CARBAMOYL}PROPANOIC ACID
(3S)-3-amino-4-[[(2S)-1-[[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
314266-76-7 [RN]
C414614
Glu-Val-Asn-Leu-Ala-Ala-Glu-Phe
Glu-Val-Asn-Leu-Y-Ala-Ala-Glu-Phe [Y denotes replacement of CONH by (S)-CH(OH)CH2]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1322.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 208.4±3.0 kJ/mol
Flash Point: 753.6±34.3 °C
Index of Refraction: 1.562
Molar Refractivity: 214.0±0.3 cm3
#H bond acceptors: 22
#H bond donors: 14
#Freely Rotating Bonds: 27
#Rule of 5 Violations: 3
ACD/LogP: 0.93
ACD/LogD (pH 5.5): -4.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 376 Å2
Polarizability: 84.9±0.5 10-24cm3
Surface Tension: 59.5±3.0 dyne/cm
Molar Volume: 659.6±3.0 cm3

Click to predict properties on the Chemicalize site


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