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Search term: CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CCCc2ccccc12)N1CCCCS1(=O)=O (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | N-{(1s,2r)-1-Benzyl-2-Hydroxy-3-[(1s)-1,2,3,4-Tetrahydronaphthalen-1-Ylamino]propyl}-3-(1,1-Dioxido-1,2-Thiazinan-2-Yl)-5-(Ethylamino)benzamide | C33H42N4O4S

N-{(1s,2r)-1-Benzyl-2-Hydroxy-3-[(1s)-1,2,3,4-Tetrahydronaphthalen-1-Ylamino]propyl}-3-(1,1-Dioxido-1,2-Thiazinan-2-Yl)-5-(Ethylamino)benzamide

  • Molecular FormulaC33H42N4O4S
  • Average mass590.776 Da
  • Monoisotopic mass590.292664 Da
  • ChemSpider ID25057683
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

3-(1,1-Dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)-N-{(2S,3R)-3-hydroxy-1-phenyl-4-[(1S)-1,2,3,4-tetrahydro-1-naphthalenylamino]-2-butanyl}benzamide [ACD/IUPAC Name]
3-(1,1-Dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)-N-{(2S,3R)-3-hydroxy-1-phenyl-4-[(1S)-1,2,3,4-tetrahydro-1-naphthalinylamino]-2-butanyl}benzamid [German] [ACD/IUPAC Name]
3-(1,1-Dioxydo-1,2-thiazinan-2-yl)-5-(éthylamino)-N-{(2S,3R)-3-hydroxy-1-phényl-4-[(1S)-1,2,3,4-tétrahydro-1-naphtalénylamino]-2-butanyl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-(ethylamino)-N-[(1S,2R)-2-hydroxy-1-(phenylmethyl)-3-[[(1S)-1,2,3,4-tetrahydro-1-naphthalenyl]amino]propyl]-5-(tetrahydro-1,1-dioxido-2H-1,2-thiazin-2-yl)- [ACD/Index Name]
N-{(1s,2r)-1-Benzyl-2-Hydroxy-3-[(1s)-1,2,3,4-Tetrahydronaphthalen-1-Ylamino]propyl}-3-(1,1-Dioxido-1,2-Thiazinan-2-Yl)-5-(Ethylamino)benzamide
C44

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.650
Molar Refractivity: 166.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 5.75
ACD/KOC (pH 5.5): 21.98
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 275.83
ACD/KOC (pH 7.4): 1054.27
Polar Surface Area: 119 Å2
Polarizability: 66.1±0.5 10-24cm3
Surface Tension: 64.2±5.0 dyne/cm
Molar Volume: 457.4±5.0 cm3

Click to predict properties on the Chemicalize site





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