QTT

2-[[(1~{S},2~{S})-2-[methyl-[(6-methylpyridin-2-yl)methyl]amino]cyclohexyl]-[(6-methylpyridin-2-yl)methyl]amino]ethanoic acid

Created: 2020-08-07
Last modified:  2020-11-04

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count2
Bond Count63
Aromatic Bond Count12
2D diagram of QTT
Toggle HydrogenToggle Labels

Chemical Component Summary

Name2-[[(1~{S},2~{S})-2-[methyl-[(6-methylpyridin-2-yl)methyl]amino]cyclohexyl]-[(6-methylpyridin-2-yl)methyl]amino]ethanoic acid
Systematic Name (OpenEye OEToolkits)2-[[(1~{S},2~{S})-2-[methyl-[(6-methylpyridin-2-yl)methyl]amino]cyclohexyl]-[(6-methylpyridin-2-yl)methyl]amino]ethanoic acid
FormulaC23 H32 N4 O2
Molecular Weight396.526
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CN(Cc1cccc(C)n1)[CH]2CCCC[CH]2N(CC(O)=O)Cc3cccc(C)n3
SMILESOpenEye OEToolkits2.0.7Cc1cccc(n1)CN(C)C2CCCCC2N(Cc3cccc(n3)C)CC(=O)O
Canonical SMILESCACTVS3.385 CN(Cc1cccc(C)n1)[C@H]2CCCC[C@@H]2N(CC(O)=O)Cc3cccc(C)n3
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1cccc(n1)CN(C)[C@H]2CCCC[C@@H]2N(Cc3cccc(n3)C)CC(=O)O
InChIInChI1.03 InChI=1S/C23H32N4O2/c1-17-8-6-10-19(24-17)14-26(3)21-12-4-5-13-22(21)27(16-23(28)29)15-20-11-7-9-18(2)25-20/h6-11,21-22H,4-5,12-16H2,1-3H3,(H,28,29)/t21-,22-/m0/s1
InChIKeyInChI1.03 SKWHQCFCFFYXHR-VXKWHMMOSA-N

Related Resource References

Resource NameReference
PubChem 154815678