ChemSpider 2D Image | UFP-512 | C31H33N5O5

UFP-512

  • Molecular FormulaC31H33N5O5
  • Average mass555.624 Da
  • Monoisotopic mass555.248169 Da
  • ChemSpider ID9093955

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S)-3-(1H-Benzimidazol-2-yl)-3-({[(3S)-2-(2,6-dimethyl-L-tyrosyl)-1,2,3,4-tetrahydro-3-isochinolinyl]carbonyl}amino)propansäure [German] [ACD/IUPAC Name]
(3S)-3-(1H-Benzimidazol-2-yl)-3-({[(3S)-2-(2,6-dimethyl-L-tyrosyl)-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl}amino)propanoic acid [ACD/IUPAC Name]
1H-Benzimidazole-2-propanoic acid, β-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropyl]-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl]amino]-, (βS)- [ACD/Index Name]
Acide (3S)-3-(1H-benzimidazol-2-yl)-3-({[(3S)-2-(2,6-diméthyl-L-tyrosyl)-1,2,3,4-tétrahydro-3-isoquinoléinyl]carbonyl}amino)propanoïque [French] [ACD/IUPAC Name]
UFP-512
(3S)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoic acid
(3S)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoic acid
480446-44-4 [RN]
H-Dmt-Tic-NH-CH(CH2-COOH)-Bid

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

Density: 1.4±0.1 g/cm3
Boiling Point: 954.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 145.5±3.0 kJ/mol
Flash Point: 530.9±34.3 °C
Index of Refraction: 1.683
Molar Refractivity: 153.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.15
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.35
Polar Surface Area: 162 Å2
Polarizability: 61.0±0.5 10-24cm3
Surface Tension: 72.8±3.0 dyne/cm
Molar Volume: 405.6±3.0 cm3

Click to predict properties on the Chemicalize site


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