KUO

2-[1-[[(10~{S})-13-chloranyl-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3-oxidanylidene-9-oxa-2,5-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-5-yl]carbonyl]piperidin-4-yl]ethanoic acid

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

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Chemical Details

Formal Charge0
Atom Count84
Chiral Atom Count1
Bond Count87
Aromatic Bond Count12
2D diagram of KUO
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Chemical Component Summary

Name2-[1-[[(10~{S})-13-chloranyl-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3-oxidanylidene-9-oxa-2,5-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-5-yl]carbonyl]piperidin-4-yl]ethanoic acid
Systematic Name (OpenEye OEToolkits)2-[1-[[(10~{S})-13-chloranyl-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3-oxidanylidene-9-oxa-2,5-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-5-yl]carbonyl]piperidin-4-yl]ethanoic acid
FormulaC32 H42 Cl N3 O6
Molecular Weight600.145
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385COc1ccccc1[CH]2OCCCN(CC(=O)N(CC(C)(C)C)c3ccc(Cl)cc23)C(=O)N4CCC(CC4)CC(O)=O
SMILESOpenEye OEToolkits2.0.7CC(C)(C)CN1c2ccc(cc2C(OCCCN(CC1=O)C(=O)N3CCC(CC3)CC(=O)O)c4ccccc4OC)Cl
Canonical SMILESCACTVS3.385 COc1ccccc1[C@H]2OCCCN(CC(=O)N(CC(C)(C)C)c3ccc(Cl)cc23)C(=O)N4CCC(CC4)CC(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)(C)CN1c2ccc(cc2[C@H](OCCCN(CC1=O)C(=O)N3CCC(CC3)CC(=O)O)c4ccccc4OC)Cl
InChIInChI1.06 InChI=1S/C32H42ClN3O6/c1-32(2,3)21-36-26-11-10-23(33)19-25(26)30(24-8-5-6-9-27(24)41-4)42-17-7-14-35(20-28(36)37)31(40)34-15-12-22(13-16-34)18-29(38)39/h5-6,8-11,19,22,30H,7,12-18,20-21H2,1-4H3,(H,38,39)/t30-/m1/s1
InChIKeyInChI1.06 LXTOPZNQSVXGNW-SSEXGKCCSA-N

Related Resource References

Resource NameReference
PubChem 171390618