LH3

methyl 4-(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H- thieno[3,4-d]imidazolidin-4-yl]pentanehydrazido}-3- [4-(methoxycarbonyl)phenyl]phenyl)benzoate

Created:2014-02-06
Last modified:  2014-08-06

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Chemical Details

Formal Charge0
Atom Count77
Chiral Atom Count3
Bond Count81
Aromatic Bond Count18
2D diagram of LH3
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Chemical Component Summary

Namemethyl 4-(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H- thieno[3,4-d]imidazolidin-4-yl]pentanehydrazido}-3- [4-(methoxycarbonyl)phenyl]phenyl)benzoate
Systematic Name (OpenEye OEToolkits)methyl 4-[2-[2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]hydrazinyl]-3-(4-methoxycarbonylphenyl)phenyl]benzoate
FormulaC32 H34 N4 O6 S
Molecular Weight602.701
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1NC2C(SCC2N1)CCCCC(=O)NNc5c(c3ccc(C(=O)OC)cc3)cccc5c4ccc(C(=O)OC)cc4
SMILESCACTVS3.385COC(=O)c1ccc(cc1)c2cccc(c2NNC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)c5ccc(cc5)C(=O)OC
SMILESOpenEye OEToolkits1.7.6COC(=O)c1ccc(cc1)c2cccc(c2NNC(=O)CCCCC3C4C(CS3)NC(=O)N4)c5ccc(cc5)C(=O)OC
Canonical SMILESCACTVS3.385 COC(=O)c1ccc(cc1)c2cccc(c2NNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)c5ccc(cc5)C(=O)OC
Canonical SMILESOpenEye OEToolkits1.7.6 COC(=O)c1ccc(cc1)c2cccc(c2NNC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4)c5ccc(cc5)C(=O)OC
InChIInChI1.03 InChI=1S/C32H34N4O6S/c1-41-30(38)21-14-10-19(11-15-21)23-6-5-7-24(20-12-16-22(17-13-20)31(39)42-2)28(23)36-35-27(37)9-4-3-8-26-29-25(18-43-26)33-32(40)34-29/h5-7,10-17,25-26,29,36H,3-4,8-9,18H2,1-2H3,(H,35,37)(H2,33,34,40)/t25-,26-,29-/m0/s1
InChIKeyInChI1.03 LVYKNIDQFONGOK-ZEZDXWPOSA-N

Related Resource References

Resource NameReference
PubChem 76871878