ED1

3-{2'-[{[1-(tert-butoxycarbonyl)piperidin-4-yl]methyl}(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)sulfamoyl]biphenyl-3-yl}propanoic acid

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

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Chemical Details

Formal Charge0
Atom Count101
Chiral Atom Count0
Bond Count105
Aromatic Bond Count24
2D diagram of ED1
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Chemical Component Summary

Name3-{2'-[{[1-(tert-butoxycarbonyl)piperidin-4-yl]methyl}(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)sulfamoyl]biphenyl-3-yl}propanoic acid
Systematic Name (OpenEye OEToolkits)3-[3-[2-[2-[(4-cyanophenyl)-[(3-methylimidazol-4-yl)methyl]amino]ethyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]sulfamoyl]phenyl]phenyl]propanoic acid
FormulaC40 H48 N6 O6 S
Molecular Weight740.911
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)CCc1cccc(c1)c2ccccc2S(=O)(=O)N(CC3CCN(C(=O)OC(C)(C)C)CC3)CCN(c4ccc(C#N)cc4)Cc5cncn5C
SMILESCACTVS3.341Cn1cncc1CN(CCN(CC2CCN(CC2)C(=O)OC(C)(C)C)[S](=O)(=O)c3ccccc3c4cccc(CCC(O)=O)c4)c5ccc(cc5)C#N
SMILESOpenEye OEToolkits1.5.0CC(C)(C)OC(=O)N1CCC(CC1)CN(CCN(Cc2cncn2C)c3ccc(cc3)C#N)S(=O)(=O)c4ccccc4c5cccc(c5)CCC(=O)O
Canonical SMILESCACTVS3.341 Cn1cncc1CN(CCN(CC2CCN(CC2)C(=O)OC(C)(C)C)[S](=O)(=O)c3ccccc3c4cccc(CCC(O)=O)c4)c5ccc(cc5)C#N
Canonical SMILESOpenEye OEToolkits1.5.0 CC(C)(C)OC(=O)N1CCC(CC1)C[N@@](CC[N@@](Cc2cncn2C)c3ccc(cc3)C#N)S(=O)(=O)c4ccccc4c5cccc(c5)CCC(=O)O
InChIInChI1.03 InChI=1S/C40H48N6O6S/c1-40(2,3)52-39(49)44-20-18-32(19-21-44)27-46(23-22-45(28-35-26-42-29-43(35)4)34-15-12-31(25-41)13-16-34)53(50,51)37-11-6-5-10-36(37)33-9-7-8-30(24-33)14-17-38(47)48/h5-13,15-16,24,26,29,32H,14,17-23,27-28H2,1-4H3,(H,47,48)
InChIKeyInChI1.03 IQLSFMXNAXIRFW-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 25181318