OTI

3-[(8~{a}~{S})-7-[[5-ethoxycarbonyl-4-(3-fluoranyl-2-methyl-phenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxidanylidene-5,6,8,8~{a}-tetrahydro-1~{H}-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethyl-propanoic acid

Created: 2023-02-10
Last modified:  2023-03-22

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Chemical Details

Formal Charge0
Atom Count77
Chiral Atom Count2
Bond Count81
Aromatic Bond Count11
2D diagram of OTI
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Chemical Component Summary

Name3-[(8~{a}~{S})-7-[[5-ethoxycarbonyl-4-(3-fluoranyl-2-methyl-phenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxidanylidene-5,6,8,8~{a}-tetrahydro-1~{H}-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethyl-propanoic acid
SynonymsLinvencorvir
Systematic Name (OpenEye OEToolkits)3-[(8~{a}~{S})-7-[[5-ethoxycarbonyl-4-(3-fluoranyl-2-methyl-phenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxidanylidene-5,6,8,8~{a}-tetrahydro-1~{H}-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethyl-propanoic acid
FormulaC29 H35 F N6 O5 S
Molecular Weight598.689
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCOC(=O)C1=C(CN2CCN3[CH](C2)CN(CC(C)(C)C(O)=O)C3=O)NC(=N[CH]1c4cccc(F)c4C)c5sccn5
SMILESOpenEye OEToolkits2.0.7CCOC(=O)C1=C(NC(=NC1c2cccc(c2C)F)c3nccs3)CN4CCN5C(C4)CN(C5=O)CC(C)(C)C(=O)O
Canonical SMILESCACTVS3.385 CCOC(=O)C1=C(CN2CCN3[C@@H](C2)CN(CC(C)(C)C(O)=O)C3=O)NC(=N[C@H]1c4cccc(F)c4C)c5sccn5
Canonical SMILESOpenEye OEToolkits2.0.7 CCOC(=O)C1=C(NC(=NC1c2cccc(c2C)F)c3nccs3)CN4CCN5[C@@H](C4)CN(C5=O)CC(C)(C)C(=O)O
InChIInChI1.06 InChI=1S/C29H35FN6O5S/c1-5-41-26(37)22-21(15-34-10-11-36-18(13-34)14-35(28(36)40)16-29(3,4)27(38)39)32-24(25-31-9-12-42-25)33-23(22)19-7-6-8-20(30)17(19)2/h6-9,12,18,23H,5,10-11,13-16H2,1-4H3,(H,32,33)(H,38,39)/t18-,23?/m0/s1
InChIKeyInChI1.06 YLJBFYZGSKMBEZ-XNUZUHMRSA-N

Related Resource References

Resource NameReference
PubChem 118354396
ChEMBL CHEMBL5095071