MU1

N~2~-ACETYL-N-[(1S,3S,4S)-4-({[(5S)-3-(3-ACETYLPHENYL)-2-OXO-1,3-OXAZOLIDIN-5-YL]CARBONYL}AMINO)-1-BENZYL-3-HYDROXY-5-PHENYLPENTYL]-L-VALINAMIDE

Created: 2007-06-01
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count92
Chiral Atom Count5
Bond Count95
Aromatic Bond Count18
2D diagram of MU1
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Chemical Component Summary

NameN~2~-ACETYL-N-[(1S,3S,4S)-4-({[(5S)-3-(3-ACETYLPHENYL)-2-OXO-1,3-OXAZOLIDIN-5-YL]CARBONYL}AMINO)-1-BENZYL-3-HYDROXY-5-PHENYLPENTYL]-L-VALINAMIDE
Systematic Name (OpenEye OEToolkits)(5S)-N-[(2S,3S,5S)-5-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-3-hydroxy-1,6-diphenyl-hexan-2-yl]-3-(3-ethanoylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide
FormulaC37 H44 N4 O7
Molecular Weight656.768
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C4OC(C(=O)NC(Cc1ccccc1)C(O)CC(NC(=O)C(NC(=O)C)C(C)C)Cc2ccccc2)CN4c3cccc(C(=O)C)c3
SMILESCACTVS3.341CC(C)[CH](NC(C)=O)C(=O)N[CH](C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH]2CN(C(=O)O2)c3cccc(c3)C(C)=O)Cc4ccccc4
SMILESOpenEye OEToolkits1.5.0CC(C)C(C(=O)NC(Cc1ccccc1)CC(C(Cc2ccccc2)NC(=O)C3CN(C(=O)O3)c4cccc(c4)C(=O)C)O)NC(=O)C
Canonical SMILESCACTVS3.341 CC(C)[C@H](NC(C)=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3cccc(c3)C(C)=O)Cc4ccccc4
Canonical SMILESOpenEye OEToolkits1.5.0 CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@@H]([C@H](Cc2ccccc2)NC(=O)[C@@H]3CN(C(=O)O3)c4cccc(c4)C(=O)C)O)NC(=O)C
InChIInChI1.03 InChI=1S/C37H44N4O7/c1-23(2)34(38-25(4)43)36(46)39-29(18-26-12-7-5-8-13-26)21-32(44)31(19-27-14-9-6-10-15-27)40-35(45)33-22-41(37(47)48-33)30-17-11-16-28(20-30)24(3)42/h5-17,20,23,29,31-34,44H,18-19,21-22H2,1-4H3,(H,38,43)(H,39,46)(H,40,45)/t29-,31-,32-,33-,34-/m0/s1
InChIKeyInChI1.03 CZPLKLADANMGQQ-JUZBSFEJSA-N

Related Resource References

Resource NameReference
PubChem 16750079
ChEMBL CHEMBL388901