ChemSpider 2D Image | (7R,9S,12S)-12-cyclohexyl-N-{(3S)-1-[(2-{[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino}-2-oxoethyl)amino]-1,2-dioxohexan-3-yl}-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.1~7,10~]henicosa-1(20),16,18-triene-9-carboxamide | C42H56N6O9

(7R,9S,12S)-12-cyclohexyl-N-{(3S)-1-[(2-{[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino}-2-oxoethyl)amino]-1,2-dioxohexan-3-yl}-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(20),16,18-triene-9-carboxamide

  • Molecular FormulaC42H56N6O9
  • Average mass788.929 Da
  • Monoisotopic mass788.410889 Da
  • ChemSpider ID9818250

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(7R,9S,12S)-12-Cyclohexyl-N-{(3S)-1-[(2-{[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino}-2-oxoethyl)amino]-1,2-dioxo-3-hexanyl}-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(2 
0),16,18-trien-9-carboxamid [German] [ACD/IUPAC Name]
(7R,9S,12S)-12-Cyclohexyl-N-{(3S)-1-[(2-{[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino}-2-oxoethyl)amino]-1,2-dioxo-3-hexanyl}-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(2 
0),16,18-triene-9-carboxamide [ACD/IUPAC Name]
(7R,9S,12S)-12-Cyclohexyl-N-{(3S)-1-[(2-{[(1S)-2-(diméthylamino)-2-oxo-1-phényléthyl]amino}-2-oxoéthyl)amino]-1,2-dioxo-3-hexanyl}-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]hénicosa-1(2 
0),16,18-triène-9-carboxamide [French] [ACD/IUPAC Name]
(7R,9S,12S)-12-cyclohexyl-N-{(3S)-1-[(2-{[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino}-2-oxoethyl)amino]-1,2-dioxohexan-3-yl}-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(20),16,18-triene-9-carboxamide
2,6-Dioxa-10,13-diazatricyclo[14.3.1.17,10]heneicosa-1(20),16,18-triene-9-carboxamide, 12-cyclohexyl-N-[(1S)-1-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoe thyl]butyl]-11,14-dioxo-, (7R,9S,12S)- [ACD/Index Name]
2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]heneicosa-1(20),16,18-triene-9-carboxamide, 12-cyclohexyl-N-[(1S)-1-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoethyl]butyl]-11,14-dioxo-, (7R,9S,12S)-
(S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.1(7,10)]henicosa-1(19),16(20),17-triene-9-carboxylic acid ((([1-(dimethylcarbamoylphenylmethyl)carbamoyl]methyl)aminooxalyl)butyl)amide
Proline-Based Macrocycle 24

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: 1.603
Molar Refractivity: 210.8±0.4 cm3
#H bond acceptors: 15
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.53
ACD/KOC (pH 5.5): 291.87
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.50
ACD/KOC (pH 7.4): 291.51
Polar Surface Area: 193 Å2
Polarizability: 83.6±0.5 10-24cm3
Surface Tension: 61.8±5.0 dyne/cm
Molar Volume: 613.3±5.0 cm3

Click to predict properties on the Chemicalize site


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