Q5V

N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl](2,2,2-trifluoroethyl)amino}isoquinolin-1-yl)glycine

Created:	2019-09-24
Last modified:	2019-12-18

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1 entries where Q5V is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	67
Chiral Atom Count	0
Bond Count	70
Aromatic Bond Count	23

2D diagram of Q5V

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Chemical Component Summary
Name	N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl](2,2,2-trifluoroethyl)amino}isoquinolin-1-yl)glycine
Systematic Name (OpenEye OEToolkits)	2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonyl-[2,2,2-tris(fluoranyl)ethyl]amino]isoquinolin-1-yl]amino]ethanoic acid
Formula	C₂₇ H₂₄ F₃ N₃ O₈ S₂
Molecular Weight	639.62
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(ccc(c1)OC)S(=O)(=O)N(CC(O)=O)c3ncc(N(S(=O)(c2ccc(OC)cc2)=O)CC(F)(F)F)c4c3cccc4
SMILES	CACTVS	3.385	COc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2ncc(N(CC(F)(F)F)[S](=O)(=O)c3ccc(OC)cc3)c4ccccc24
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)S(=O)(=O)N(CC(=O)O)c2c3ccccc3c(cn2)N(CC(F)(F)F)S(=O)(=O)c4ccc(cc4)OC
Canonical SMILES	CACTVS	3.385	COc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2ncc(N(CC(F)(F)F)[S](=O)(=O)c3ccc(OC)cc3)c4ccccc24
Canonical SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)S(=O)(=O)N(CC(=O)O)c2c3ccccc3c(cn2)N(CC(F)(F)F)S(=O)(=O)c4ccc(cc4)OC
InChI	InChI	1.03	InChI=1S/C27H24F3N3O8S2/c1-40-18-7-11-20(12-8-18)42(36,37)32(16-25(34)35)26-23-6-4-3-5-22(23)24(15-31-26)33(17-27(28,29)30)43(38,39)21-13-9-19(41-2)10-14-21/h3-15H,16-17H2,1-2H3,(H,34,35)
InChIKey	InChI	1.03	UVJKKKIWFDQRIO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	139570943

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