M86

2-(2-oxoimidazolidin-1-yl)ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate

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

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Chemical Details

Formal Charge0
Atom Count80
Chiral Atom Count3
Bond Count82
Aromatic Bond Count12
2D diagram of M86
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Chemical Component Summary

Name2-(2-oxoimidazolidin-1-yl)ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate
Systematic Name (OpenEye OEToolkits)2-(2-oxidanylideneimidazolidin-1-yl)ethyl N-[(2S,3R)-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate
FormulaC28 H40 N4 O7 S
Molecular Weight576.705
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(c1ccc(OC)cc1)N(CC(C)CC)CC(O)C(NC(=O)OCCN2C(=O)NCC2)Cc3ccccc3
SMILESCACTVS3.370CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)OCCN2CCNC2=O)[S](=O)(=O)c3ccc(OC)cc3
SMILESOpenEye OEToolkits1.7.6CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OCCN2CCNC2=O)O)S(=O)(=O)c3ccc(cc3)OC
Canonical SMILESCACTVS3.370 CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN2CCNC2=O)[S](=O)(=O)c3ccc(OC)cc3
Canonical SMILESOpenEye OEToolkits1.7.6 CC[C@H](C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)OCCN2CCNC2=O)O)S(=O)(=O)c3ccc(cc3)OC
InChIInChI1.03 InChI=1S/C28H40N4O7S/c1-4-21(2)19-32(40(36,37)24-12-10-23(38-3)11-13-24)20-26(33)25(18-22-8-6-5-7-9-22)30-28(35)39-17-16-31-15-14-29-27(31)34/h5-13,21,25-26,33H,4,14-20H2,1-3H3,(H,29,34)(H,30,35)/t21-,25-,26+/m0/s1
InChIKeyInChI1.03 KVKPWRDMMABYRK-OUIFVKKZSA-N

Related Resource References

Resource NameReference
PubChem 57411977
ChEMBL CHEMBL2165916