Found 1 result

Search term: KEDBAZLDJVHMAV-NSOVKSMOSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (3S)-N-{(2S)-1-[(Cyclohexylmethyl)amino]-5-[(diaminomethylene)amino]-1-oxo-2-pentanyl}-2-(4-oxo-4-phenylbutanoyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide | C33H44N6O4

(3S)-N-{(2S)-1-[(Cyclohexylmethyl)amino]-5-[(diaminomethylene)amino]-1-oxo-2-pentanyl}-2-(4-oxo-4-phenylbutanoyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

  • Molecular FormulaC33H44N6O4
  • Average mass588.740 Da
  • Monoisotopic mass588.342407 Da
  • ChemSpider ID10172951

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S)-N-{(2S)-1-[(Cyclohexylmethyl)amino]-5-[(diaminomethylen)amino]-1-oxo-2-pentanyl}-2-(4-oxo-4-phenylbutanoyl)-1,2,3,4-tetrahydro-3-isochinolincarboxamid [German] [ACD/IUPAC Name]
(3S)-N-{(2S)-1-[(Cyclohexylméthyl)amino]-5-[(diaminométhylène)amino]-1-oxo-2-pentanyl}-2-(4-oxo-4-phénylbutanoyl)-1,2,3,4-tétrahydro-3-isoquinoléinecarboxamide [French] [ACD/IUPAC Name]
(3S)-N-{(2S)-1-[(Cyclohexylmethyl)amino]-5-[(diaminomethylene)amino]-1-oxo-2-pentanyl}-2-(4-oxo-4-phenylbutanoyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide [ACD/IUPAC Name]
3-Isoquinolinecarboxamide, N-[(1S)-1-[[(cyclohexylmethyl)amino]carbonyl]-4-[(diaminomethylene)amino]butyl]-2-(1,4-dioxo-4-phenylbutyl)-1,2,3,4-tetrahydro-, (3S)- [ACD/Index Name]
(3S)-N-[(2S)-1-(cyclohexylmethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
914291-61-5 [RN]
PS372424

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.642
Molar Refractivity: 164.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 2.22
ACD/KOC (pH 5.5): 16.63
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 2.22
ACD/KOC (pH 7.4): 16.64
Polar Surface Area: 160 Å2
Polarizability: 65.3±0.5 10-24cm3
Surface Tension: 54.5±7.0 dyne/cm
Molar Volume: 456.3±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement