59J

(2R,5R)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}methyl]-5-methyl-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

Created: 2015-08-27
Last modified:  2016-01-13

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count4
Bond Count67
Aromatic Bond Count6
2D diagram of 59J
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Chemical Component Summary

Name(2R,5R)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}methyl]-5-methyl-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)(2R,5R)-2-[(1R)-1-[[(2R)-2-[[4-ethyl-2,3-bis(oxidanylidene)piperazin-1-yl]carbonylamino]-2-(4-hydroxyphenyl)ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5-methyl-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
FormulaC23 H27 N5 O9 S
Molecular Weight549.554
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c1(ccc(cc1)O)C(NC(=O)N2CCN(C(C2=O)=O)CC)C(=O)NC(C3SCC(C(=N3)C(O)=O)C)C(=O)O
SMILESCACTVS3.385CCN1CCN(C(=O)N[CH](C(=O)N[CH]([CH]2SC[CH](C)C(=N2)C(O)=O)C(O)=O)c3ccc(O)cc3)C(=O)C1=O
SMILESOpenEye OEToolkits1.9.2CCN1CCN(C(=O)C1=O)C(=O)NC(c2ccc(cc2)O)C(=O)NC(C3N=C(C(CS3)C)C(=O)O)C(=O)O
Canonical SMILESCACTVS3.385 CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]([C@H]2SC[C@H](C)C(=N2)C(O)=O)C(O)=O)c3ccc(O)cc3)C(=O)C1=O
Canonical SMILESOpenEye OEToolkits1.9.2 CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccc(cc2)O)C(=O)N[C@@H]([C@@H]3N=C([C@H](CS3)C)C(=O)O)C(=O)O
InChIInChI1.03 InChI=1S/C23H27N5O9S/c1-3-27-8-9-28(20(32)19(27)31)23(37)26-15(12-4-6-13(29)7-5-12)17(30)24-16(22(35)36)18-25-14(21(33)34)11(2)10-38-18/h4-7,11,15-16,18,29H,3,8-10H2,1-2H3,(H,24,30)(H,26,37)(H,33,34)(H,35,36)/t11-,15+,16-,18+/m0/s1
InChIKeyInChI1.03 YNTRKCUUJNUMAH-QOQPWIFLSA-N

Related Resource References

Resource NameReference
PubChem 137348329