ED5

tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)[(2-methylphenyl)sulfonyl]amino}methyl)piperidine-1-carboxylate

Created: 2008-08-11
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count85
Chiral Atom Count0
Bond Count88
Aromatic Bond Count17
2D diagram of ED5
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Chemical Component Summary

Nametert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)[(2-methylphenyl)sulfonyl]amino}methyl)piperidine-1-carboxylate
Systematic Name (OpenEye OEToolkits)tert-butyl 4-[[2-[(4-cyanophenyl)-[(3-methylimidazol-4-yl)methyl]amino]ethyl-(2-methylphenyl)sulfonyl-amino]methyl]piperidine-1-carboxylate
FormulaC32 H42 N6 O4 S
Molecular Weight606.779
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(OC(C)(C)C)N1CCC(CC1)CN(S(=O)(=O)c2ccccc2C)CCN(c3ccc(C#N)cc3)Cc4cncn4C
SMILESCACTVS3.341Cn1cncc1CN(CCN(CC2CCN(CC2)C(=O)OC(C)(C)C)[S](=O)(=O)c3ccccc3C)c4ccc(cc4)C#N
SMILESOpenEye OEToolkits1.5.0Cc1ccccc1S(=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)CC4CCN(CC4)C(=O)OC(C)(C)C
Canonical SMILESCACTVS3.341 Cn1cncc1CN(CCN(CC2CCN(CC2)C(=O)OC(C)(C)C)[S](=O)(=O)c3ccccc3C)c4ccc(cc4)C#N
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1ccccc1S(=O)(=O)[N@](CC[N@@](Cc2cncn2C)c3ccc(cc3)C#N)CC4CCN(CC4)C(=O)OC(C)(C)C
InChIInChI1.03 InChI=1S/C32H42N6O4S/c1-25-8-6-7-9-30(25)43(40,41)38(22-27-14-16-36(17-15-27)31(39)42-32(2,3)4)19-18-37(23-29-21-34-24-35(29)5)28-12-10-26(20-33)11-13-28/h6-13,21,24,27H,14-19,22-23H2,1-5H3
InChIKeyInChI1.03 CHEKEDNUVFBGCF-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 25181319