Found 1 result

Search term: CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2ccccc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | (3S,6S,7R,9aS)-7-[2-(Benzylamino)ethyl]-N-(diphenylmethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide | C37H47N5O3

(3S,6S,7R,9aS)-7-[2-(Benzylamino)ethyl]-N-(diphenylmethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide

  • Molecular FormulaC37H47N5O3
  • Average mass609.801 Da
  • Monoisotopic mass609.367920 Da
  • ChemSpider ID24635514

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S,6S,7R,9aS)-7-[2-(Benzylamino)ethyl]-N-(diphenylmethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepin-3-carboxamid [German] [ACD/IUPAC Name]
(3S,6S,7R,9aS)-7-[2-(Benzylamino)ethyl]-N-(diphenylmethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide [ACD/IUPAC Name]
(3S,6S,7R,9aS)-7-[2-(Benzylamino)éthyl]-N-(diphénylméthyl)-6-{[(2S)-2-(méthylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azépine-3-carboxamide [French] [ACD/IUPAC Name]
1H-Pyrrolo[1,2-a]azepine-3-carboxamide, N-(diphenylmethyl)octahydro-6-[[(2S)-2-(methylamino)-1-oxobutyl]amino]-5-oxo-7-[2-[(phenylmethyl)amino]ethyl]-, (3S,6S,7R,9aS)- [ACD/Index Name]
BMB

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

Density: 1.2±0.1 g/cm3
Boiling Point: 846.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 123.0±3.0 kJ/mol
Flash Point: 465.8±34.3 °C
Index of Refraction: 1.619
Molar Refractivity: 178.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 3.65
ACD/LogD (pH 5.5): -0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.11
Polar Surface Area: 103 Å2
Polarizability: 70.9±0.5 10-24cm3
Surface Tension: 56.3±5.0 dyne/cm
Molar Volume: 509.7±5.0 cm3

Click to predict properties on the Chemicalize site


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