ChemSpider 2D Image | (2S)-2-{[(2R)-2-{2-[(3S)-3-(Hydroxymethyl)-3,4-dihydro-2(1H)-isoquinolinyl]-2-oxoethyl}-4-pentenoyl]amino}propyl (2R)-2-{[(benzyloxy)carbonyl]amino}-4-pentenoate | C33H41N3O7

(2S)-2-{[(2R)-2-{2-[(3S)-3-(Hydroxymethyl)-3,4-dihydro-2(1H)-isoquinolinyl]-2-oxoethyl}-4-pentenoyl]amino}propyl (2R)-2-{[(benzyloxy)carbonyl]amino}-4-pentenoate

  • Molecular FormulaC33H41N3O7
  • Average mass591.695 Da
  • Monoisotopic mass591.294434 Da
  • ChemSpider ID5037579

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R)-2-{[(Benzyloxy)carbonyl]amino}-4-penténoate de (2S)-2-{[(2R)-2-{2-[(3S)-3-(hydroxyméthyl)-3,4-dihydro-2(1H)-isoquinoléinyl]-2-oxoéthyl}-4-pentenoyl]amino}propyle [French] [ACD/IUPAC Name]
(2S)-2-{[(2R)-2-{2-[(3S)-3-(Hydroxymethyl)-3,4-dihydro-2(1H)-isochinolinyl]-2-oxoethyl}-4-pentenoyl]amino}propyl-(2R)-2-{[(benzyloxy)carbonyl]amino}-4-pentenoat [German] [ACD/IUPAC Name]
(2S)-2-{[(2R)-2-{2-[(3S)-3-(Hydroxymethyl)-3,4-dihydro-2(1H)-isoquinolinyl]-2-oxoethyl}-4-pentenoyl]amino}propyl (2R)-2-{[(benzyloxy)carbonyl]amino}-4-pentenoate [ACD/IUPAC Name]
4-Pentenoic acid, 2-[[(phenylmethoxy)carbonyl]amino]-, (2S)-2-[[(2R)-2-[2-[(3S)-3,4-dihydro-3-(hydroxymethyl)-2(1H)-isoquinolinyl]-2-oxoethyl]-1-oxo-4-penten-1-yl]amino]propyl ester, (2R)- [ACD/Index Name]
AML1.1_004716
AML1_000974
DDS1_003308

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

Density: 1.2±0.1 g/cm3
Boiling Point: 820.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.0±3.0 kJ/mol
Flash Point: 449.9±34.3 °C
Index of Refraction: 1.561
Molar Refractivity: 161.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 822.37
ACD/KOC (pH 5.5): 4248.20
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 822.05
ACD/KOC (pH 7.4): 4246.57
Polar Surface Area: 134 Å2
Polarizability: 64.0±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 498.5±3.0 cm3

Click to predict properties on the Chemicalize site


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