0KJ

[(2S)-5-oxopyrrolidin-2-yl]methyl [(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate

Created: 2012-02-03
Last modified:  2012-02-03

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Chemical Details

Formal Charge0
Atom Count76
Chiral Atom Count4
Bond Count79
Aromatic Bond Count16
2D diagram of 0KJ
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Chemical Component Summary

Name[(2S)-5-oxopyrrolidin-2-yl]methyl [(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
Systematic Name (OpenEye OEToolkits)[(2S)-5-oxidanylidenepyrrolidin-2-yl]methyl N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[(2S)-2-methylbutyl]amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate
FormulaC28 H36 N4 O6 S2
Molecular Weight588.739
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C1NC(CC1)COC(=O)NC(Cc2ccccc2)C(O)CN(CC(C)CC)S(=O)(=O)c3ccc4ncsc4c3
SMILESCACTVS3.370CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)OC[CH]2CCC(=O)N2)[S](=O)(=O)c3ccc4ncsc4c3
SMILESOpenEye OEToolkits1.7.6CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OCC2CCC(=O)N2)O)S(=O)(=O)c3ccc4c(c3)scn4
Canonical SMILESCACTVS3.370 CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H]2CCC(=O)N2)[S](=O)(=O)c3ccc4ncsc4c3
Canonical SMILESOpenEye OEToolkits1.7.6 CC[C@H](C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)OC[C@@H]2CCC(=O)N2)O)S(=O)(=O)c3ccc4c(c3)scn4
InChIInChI1.03 InChI=1S/C28H36N4O6S2/c1-3-19(2)15-32(40(36,37)22-10-11-23-26(14-22)39-18-29-23)16-25(33)24(13-20-7-5-4-6-8-20)31-28(35)38-17-21-9-12-27(34)30-21/h4-8,10-11,14,18-19,21,24-25,33H,3,9,12-13,15-17H2,1-2H3,(H,30,34)(H,31,35)/t19-,21-,24-,25+/m0/s1
InChIKeyInChI1.03 CNYNOTFCYHOHBF-DFFQVNEFSA-N

Related Resource References

Resource NameReference
PubChem 57411978
ChEMBL CHEMBL2165903