Found 1 result

Search term: GBTCAHLJDYHAKJ-BOYZONONSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | N-{(2R)-1-[(2S,4S)-2-(3-Carbamimidamidopropyl)-4-(2-naphthylmethoxy)-1-pyrrolidinyl]-1-oxo-3-phenyl-2-propanyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide | C38H44N6O3

N-{(2R)-1-[(2S,4S)-2-(3-Carbamimidamidopropyl)-4-(2-naphthylmethoxy)-1-pyrrolidinyl]-1-oxo-3-phenyl-2-propanyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

  • Molecular FormulaC38H44N6O3
  • Average mass632.794 Da
  • Monoisotopic mass632.347473 Da
  • ChemSpider ID23273124

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

3-Isoquinolinecarboxamide, N-[(1R)-2-[(2S,4S)-2-[3-[(aminoiminomethyl)amino]propyl]-4-(2-naphthalenylmethoxy)-1-pyrrolidinyl]-2-oxo-1-(phenylmethyl)ethyl]-1,2,3,4-tetrahydro- [ACD/Index Name]
N-{(2R)-1-[(2S,4S)-2-(3-Carbamimidamidopropyl)-4-(2-naphthylmethoxy)-1-pyrrolidinyl]-1-oxo-3-phenyl-2-propanyl}-1,2,3,4-tetrahydro-3-isochinolincarboxamid [German] [ACD/IUPAC Name]
N-{(2R)-1-[(2S,4S)-2-(3-Carbamimidamidopropyl)-4-(2-naphthylmethoxy)-1-pyrrolidinyl]-1-oxo-3-phenyl-2-propanyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide [ACD/IUPAC Name]
N-{(2R)-1-[(2S,4S)-2-(3-Carbamimidamidopropyl)-4-(2-naphtylméthoxy)-1-pyrrolidinyl]-1-oxo-3-phényl-2-propanyl}-1,2,3,4-tétrahydro-3-isoquinoléinecarboxamide [French] [ACD/IUPAC Name]
N-{(2R)-1-[(2S,4S)-2-(3-carbamimidamidopropyl)-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
(S)-N-((R)-1-((2S,4S)-2-(3-guanidinopropyl)-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl)-1-oxo-3-phenylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CHEMBL379168
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL379168/

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: 1.665
Molar Refractivity: 182.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 4.27
ACD/KOC (pH 7.4): 20.33
Polar Surface Area: 133 Å2
Polarizability: 72.3±0.5 10-24cm3
Surface Tension: 53.8±7.0 dyne/cm
Molar Volume: 491.4±7.0 cm3

Click to predict properties on the Chemicalize site


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