ChemSpider 2D Image | 3-[(5S)-5-(1-Isoquinolinylcarbonyl)-1-cyclohexen-1-yl]-L-alanyl-beta-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-L-phenylalanine | C37H38N4O6

3-[(5S)-5-(1-Isoquinolinylcarbonyl)-1-cyclohexen-1-yl]-L-alanyl-β-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-L-phenylalanine

  • Molecular FormulaC37H38N4O6
  • Average mass634.721 Da
  • Monoisotopic mass634.279114 Da
  • ChemSpider ID2299689

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

3-[(5S)-5-(1-Isochinolinylcarbonyl)-1-cyclohexen-1-yl]-L-alanyl-β-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-L-phenylalanin [German] [ACD/IUPAC Name]
3-[(5S)-5-(1-Isoquinoléinylcarbonyl)-1-cyclohexén-1-yl]-L-alanyl-β-[(2S)-2-amino-3-(4-hydroxyphényl)propanoyl]-L-phénylalanine [French] [ACD/IUPAC Name]
3-[(5S)-5-(1-Isoquinolinylcarbonyl)-1-cyclohexen-1-yl]-L-alanyl-β-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-L-phenylalanine [ACD/IUPAC Name]
L-Phenylalanine, 3-[(5S)-5-(1-isoquinolinylcarbonyl)-1-cyclohexen-1-yl]-L-alanyl-β-[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]- [ACD/Index Name]
(2S,5S)-5-AMINO-2-[(2S)-2-AMINO-3-[(5S)-5-(ISOQUINOLINE-1-CARBONYL)CYCLOHEX-1-EN-1-YL]PROPANAMIDO]-6-(4-HYDROXYPHENYL)-4-OXO-3-PHENYLHEXANOIC ACID
146369-65-5 [RN]
L-Phenylalanine, L-tyrosyl-L-1,2,3,4-tetrahydro-3-isoquinolinecarbonyl-L-phenylalanyl-
L-Tyrosyl-L-1,2,3,4-tetrahydro-3-isoquinolinecarbonyl-L-phenylalanyl-L-phenylalanine
TIPP
Tyr-Tic-Phe-Phe-OH

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

Density: 1.3±0.1 g/cm3
Boiling Point: 901.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.3±3.0 kJ/mol
Flash Point: 499.1±34.3 °C
Index of Refraction: 1.659
Molar Refractivity: 177.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 4
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.01
Polar Surface Area: 186 Å2
Polarizability: 70.4±0.5 10-24cm3
Surface Tension: 66.8±3.0 dyne/cm
Molar Volume: 482.0±3.0 cm3

Click to predict properties on the Chemicalize site


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