L29

N,N'-bis(2-{(biphenyl-4-ylsulfonyl)[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino}ethyl)benzene-1,3-dicarboxamide (non-preferred name)

Created: 2012-09-19
Last modified:  2013-04-24

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Chemical Details

Formal Charge0
Atom Count116
Chiral Atom Count2
Bond Count120
Aromatic Bond Count30
2D diagram of L29
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Chemical Component Summary

NameN,N'-bis(2-{(biphenyl-4-ylsulfonyl)[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino}ethyl)benzene-1,3-dicarboxamide (non-preferred name)
Systematic Name (OpenEye OEToolkits)N1,N3-bis[2-[[(2R)-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]-(4-phenylphenyl)sulfonyl-amino]ethyl]benzene-1,3-dicarboxamide
FormulaC46 H52 N6 O10 S2
Molecular Weight913.069
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(N(C(C(=O)NO)C(C)C)CCNC(=O)c3cccc(C(=O)NCCN(C(C(=O)NO)C(C)C)S(=O)(=O)c2ccc(c1ccccc1)cc2)c3)c5ccc(c4ccccc4)cc5
SMILESCACTVS3.370CC(C)[CH](N(CCNC(=O)c1cccc(c1)C(=O)NCCN([CH](C(C)C)C(=O)NO)[S](=O)(=O)c2ccc(cc2)c3ccccc3)[S](=O)(=O)c4ccc(cc4)c5ccccc5)C(=O)NO
SMILESOpenEye OEToolkits1.7.6CC(C)C(C(=O)NO)N(CCNC(=O)c1cccc(c1)C(=O)NCCN(C(C(C)C)C(=O)NO)S(=O)(=O)c2ccc(cc2)c3ccccc3)S(=O)(=O)c4ccc(cc4)c5ccccc5
Canonical SMILESCACTVS3.370 CC(C)[C@@H](N(CCNC(=O)c1cccc(c1)C(=O)NCCN([C@H](C(C)C)C(=O)NO)[S](=O)(=O)c2ccc(cc2)c3ccccc3)[S](=O)(=O)c4ccc(cc4)c5ccccc5)C(=O)NO
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)[C@H](C(=O)NO)N(CCNC(=O)c1cccc(c1)C(=O)NCCN([C@H](C(C)C)C(=O)NO)S(=O)(=O)c2ccc(cc2)c3ccccc3)S(=O)(=O)c4ccc(cc4)c5ccccc5
InChIInChI1.03 InChI=1S/C46H52N6O10S2/c1-31(2)41(45(55)49-57)51(63(59,60)39-22-18-35(19-23-39)33-12-7-5-8-13-33)28-26-47-43(53)37-16-11-17-38(30-37)44(54)48-27-29-52(42(32(3)4)46(56)50-58)64(61,62)40-24-20-36(21-25-40)34-14-9-6-10-15-34/h5-25,30-32,41-42,57-58H,26-29H2,1-4H3,(H,47,53)(H,48,54)(H,49,55)(H,50,56)/t41-,42-/m1/s1
InChIKeyInChI1.03 JPMXJRBHCOULJI-NCRNUEESSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3891386
PubChem 71304795
ChEMBL CHEMBL3891386