ChemSpider 2D Image | L-Alanyl-N-[(2S)-1-{[(2R)-1-{[(2R)-4-carboxy-1-oxo-2-butanyl]amino}-3-(1H-indol-3-yl)-1-oxo-2-propanyl]amino}-3-methyl-1-oxo-3-buten-2-yl]-D-valinamide | C29H40N6O7

L-Alanyl-N-[(2S)-1-{[(2R)-1-{[(2R)-4-carboxy-1-oxo-2-butanyl]amino}-3-(1H-indol-3-yl)-1-oxo-2-propanyl]amino}-3-methyl-1-oxo-3-buten-2-yl]-D-valinamide

  • Molecular FormulaC29H40N6O7
  • Average mass584.664 Da
  • Monoisotopic mass584.295837 Da
  • ChemSpider ID170949
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

D-Valinamide, L-alanyl-N-[(1S)-1-[[[(1R)-2-[[(1R)-3-carboxy-1-formylpropyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxoethyl]amino]carbonyl]-2-methyl-2-propen-1-yl]- [ACD/Index Name]
L-Alanyl-N-[(2S)-1-{[(2R)-1-{[(2R)-4-carboxy-1-oxo-2-butanyl]amino}-3-(1H-indol-3-yl)-1-oxo-2-propanyl]amino}-3-methyl-1-oxo-3-buten-2-yl]-D-valinamid [German] [ACD/IUPAC Name]
L-Alanyl-N-[(2S)-1-{[(2R)-1-{[(2R)-4-carboxy-1-oxo-2-butanyl]amino}-3-(1H-indol-3-yl)-1-oxo-2-propanyl]amino}-3-methyl-1-oxo-3-buten-2-yl]-D-valinamide [ACD/IUPAC Name]
L-Alanyl-N-[(2S)-1-{[(2R)-1-{[(2R)-4-carboxy-1-oxo-2-butanyl]amino}-3-(1H-indol-3-yl)-1-oxo-2-propanyl]amino}-3-méthyl-1-oxo-3-butén-2-yl]-D-valinamide [French] [ACD/IUPAC Name]
(4R)-4-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-AMINOPROPANAMIDO]-3-METHYLBUTANAMIDO]-3-METHYLBUT-3-ENAMIDO]-3-(1H-INDOL-3-YL)PROPANAMIDO]-5-OXOPENTANOIC ACID
140374-63-6 [RN]
Cyclo(valyl-valyl-tryptophyl-glutamyl-alanyl)
WS 7338D
WS-7338D

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1012.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 154.8±3.0 kJ/mol
Flash Point: 566.1±34.3 °C
Index of Refraction: 1.582
Molar Refractivity: 155.2±0.3 cm3
#H bond acceptors: 13
#H bond donors: 8
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 2.11
ACD/LogD (pH 5.5): -1.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 213 Å2
Polarizability: 61.5±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 464.8±3.0 cm3

Click to predict properties on the Chemicalize site






Advertisement