UIB

(1R,3AS,4R,8AS,8BR)-4-{5-(PHENYL[1,3]DIOXOL-5-YLMETHYL)-4-ETHYL-2,3,3-TRIMETHYL-6-OXO-OCTAHYDRO-PYRROLO[3,4-C]PYRROL-1-YL}-BENZAMIDINE

Created: 2003-08-05
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count4
Bond Count69
Aromatic Bond Count12
2D diagram of UIB
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Chemical Component Summary

Name(1R,3AS,4R,8AS,8BR)-4-{5-(PHENYL[1,3]DIOXOL-5-YLMETHYL)-4-ETHYL-2,3,3-TRIMETHYL-6-OXO-OCTAHYDRO-PYRROLO[3,4-C]PYRROL-1-YL}-BENZAMIDINE
Systematic Name (OpenEye OEToolkits)4-[(1R,2R,3aS,4R,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-2,3,3-trimethyl-6-oxo-1,3a,4,6a-tetrahydropyrrolo[4,3-c]pyrrol-1-yl]benzenecarboximidamide
FormulaC26 H32 N4 O3
Molecular Weight448.557
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C1N(C(CC)C3C1C(c2ccc(C(=[N@H])N)cc2)N(C)C3(C)C)Cc4ccc5OCOc5c4
SMILESCACTVS3.341CC[CH]1[CH]2[CH]([CH](N(C)C2(C)C)c3ccc(cc3)C(N)=N)C(=O)N1Cc4ccc5OCOc5c4
SMILESOpenEye OEToolkits1.5.0CCC1C2C(C(N(C2(C)C)C)c3ccc(cc3)C(=N)N)C(=O)N1Cc4ccc5c(c4)OCO5
Canonical SMILESCACTVS3.341 CC[C@@H]1[C@@H]2[C@@H]([C@@H](N(C)C2(C)C)c3ccc(cc3)C(N)=N)C(=O)N1Cc4ccc5OCOc5c4
Canonical SMILESOpenEye OEToolkits1.5.0 CC[C@@H]1[C@@H]2[C@@H]([C@@H]([N@](C2(C)C)C)c3ccc(cc3)C(=N)N)C(=O)N1Cc4ccc5c(c4)OCO5
InChIInChI1.03 InChI=1S/C26H32N4O3/c1-5-18-22-21(25(31)30(18)13-15-6-11-19-20(12-15)33-14-32-19)23(29(4)26(22,2)3)16-7-9-17(10-8-16)24(27)28/h6-12,18,21-23H,5,13-14H2,1-4H3,(H3,27,28)/t18-,21+,22-,23+/m1/s1
InChIKeyInChI1.03 HQVPEQYGMUJQHM-MSYGRNIXSA-N

Related Resource References

Resource NameReference
PubChem 5326922