NPK

5-[(3aS,4R,6aR)-1-{[(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethoxy]carbonyl}-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid

Created: 2011-12-15
Last modified:  2011-12-15

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count4
Bond Count59
Aromatic Bond Count6
2D diagram of NPK
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Chemical Component Summary

Name5-[(3aS,4R,6aR)-1-{[(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethoxy]carbonyl}-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
Systematic Name (OpenEye OEToolkits)5-[(3aR,6R,6aS)-3-[(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethoxy]carbonyl-2-oxidanylidene-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid
FormulaC20 H23 N3 O9 S
Molecular Weight481.476
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01[O-][N+](=O)c1cc4OCOc4cc1C(OC(=O)N2C(=O)NC3C(SCC23)CCCCC(=O)O)C
SMILESCACTVS3.370C[CH](OC(=O)N1[CH]2CS[CH](CCCCC(O)=O)[CH]2NC1=O)c3cc4OCOc4cc3[N+]([O-])=O
SMILESOpenEye OEToolkits1.7.6CC(c1cc2c(cc1[N+](=O)[O-])OCO2)OC(=O)N3C4CSC(C4NC3=O)CCCCC(=O)O
Canonical SMILESCACTVS3.370 C[C@@H](OC(=O)N1[C@H]2CS[C@H](CCCCC(O)=O)[C@H]2NC1=O)c3cc4OCOc4cc3[N+]([O-])=O
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@H](c1cc2c(cc1[N+](=O)[O-])OCO2)OC(=O)N3[C@H]4CS[C@@H]([C@H]4NC3=O)CCCCC(=O)O
InChIInChI1.03 InChI=1S/C20H23N3O9S/c1-10(11-6-14-15(31-9-30-14)7-12(11)23(28)29)32-20(27)22-13-8-33-16(18(13)21-19(22)26)4-2-3-5-17(24)25/h6-7,10,13,16,18H,2-5,8-9H2,1H3,(H,21,26)(H,24,25)/t10-,13+,16-,18+/m1/s1
InChIKeyInChI1.03 MVOCLTWEOIJKEV-JTWAPGJUSA-N

Related Resource References

Resource NameReference
PubChem 54751695