KV3

(1~{S},3~{R})-3-[(10~{S})-13-chloranyl-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3,5-bis(oxidanylidene)-9-oxa-2,6-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]cyclohexane-1-carboxylic acid

Created:2022-10-17
Last modified:  2024-05-22

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Chemical Details

Formal Charge0
Atom Count79
Chiral Atom Count3
Bond Count82
Aromatic Bond Count12
2D diagram of KV3
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Chemical Component Summary

Name(1~{S},3~{R})-3-[(10~{S})-13-chloranyl-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3,5-bis(oxidanylidene)-9-oxa-2,6-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]cyclohexane-1-carboxylic acid
Systematic Name (OpenEye OEToolkits)(1~{S},3~{R})-3-[(10~{S})-13-chloranyl-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3,5-bis(oxidanylidene)-9-oxa-2,6-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]cyclohexane-1-carboxylic acid
FormulaC31 H39 Cl N2 O6
Molecular Weight571.104
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385COc1ccccc1[CH]2OCCN([CH]3CCC[CH](C3)C(O)=O)C(=O)CC(=O)N(CC(C)(C)C)c4ccc(Cl)cc24
SMILESOpenEye OEToolkits2.0.7CC(C)(C)CN1c2ccc(cc2C(OCCN(C(=O)CC1=O)C3CCCC(C3)C(=O)O)c4ccccc4OC)Cl
Canonical SMILESCACTVS3.385 COc1ccccc1[C@H]2OCCN([C@@H]3CCC[C@@H](C3)C(O)=O)C(=O)CC(=O)N(CC(C)(C)C)c4ccc(Cl)cc24
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)(C)CN1c2ccc(cc2[C@H](OCCN(C(=O)CC1=O)[C@@H]3CCC[C@@H](C3)C(=O)O)c4ccccc4OC)Cl
InChIInChI1.06 InChI=1S/C31H39ClN2O6/c1-31(2,3)19-34-25-13-12-21(32)17-24(25)29(23-10-5-6-11-26(23)39-4)40-15-14-33(27(35)18-28(34)36)22-9-7-8-20(16-22)30(37)38/h5-6,10-13,17,20,22,29H,7-9,14-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,29+/m0/s1
InChIKeyInChI1.06 CJHFRTFWDPUFCC-APLXEUBXSA-N

Related Resource References

Resource NameReference
PubChem 171364435