E40

(2R)-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-hydroxy-2-{[(4'-methoxybiphenyl-4-yl)sulfonyl](propan-2-yloxy)amino}butanamide

Created: 2014-11-22
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count1
Bond Count72
Aromatic Bond Count18
2D diagram of E40
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Chemical Component Summary

Name(2R)-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-hydroxy-2-{[(4'-methoxybiphenyl-4-yl)sulfonyl](propan-2-yloxy)amino}butanamide
SynonymsEN140
Systematic Name (OpenEye OEToolkits)(2R)-4-[1,3-bis(oxidanylidene)isoindol-2-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-propan-2-yloxy-amino]-N-oxidanyl-butanamide
FormulaC28 H29 N3 O8 S
Molecular Weight567.61
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(c2ccc(c1ccc(OC)cc1)cc2)N(OC(C)C)C(C(=O)NO)CCN4C(=O)c3ccccc3C4=O
SMILESCACTVS3.385COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)N(OC(C)C)[CH](CCN3C(=O)c4ccccc4C3=O)C(=O)NO
SMILESOpenEye OEToolkits1.9.2CC(C)ON(C(CCN1C(=O)c2ccccc2C1=O)C(=O)NO)S(=O)(=O)c3ccc(cc3)c4ccc(cc4)OC
Canonical SMILESCACTVS3.385 COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)N(OC(C)C)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)NO
Canonical SMILESOpenEye OEToolkits1.9.2 CC(C)ON([C@H](CCN1C(=O)c2ccccc2C1=O)C(=O)NO)S(=O)(=O)c3ccc(cc3)c4ccc(cc4)OC
InChIInChI1.03 InChI=1S/C28H29N3O8S/c1-18(2)39-31(40(36,37)22-14-10-20(11-15-22)19-8-12-21(38-3)13-9-19)25(26(32)29-35)16-17-30-27(33)23-6-4-5-7-24(23)28(30)34/h4-15,18,25,35H,16-17H2,1-3H3,(H,29,32)/t25-/m1/s1
InChIKeyInChI1.03 WQCXDERWRJMJQA-RUZDIDTESA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3617407
PubChem 24936157
ChEMBL CHEMBL3617407