D9A

N-{[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-L-aspartic acid

Created: 2011-01-12
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count73
Chiral Atom Count3
Bond Count75
Aromatic Bond Count12
2D diagram of D9A
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Chemical Component Summary

NameN-{[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-L-aspartic acid
Systematic Name (OpenEye OEToolkits)(2S)-2-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethanoylamino]butanedioic acid
FormulaC28 H33 Cl N2 O9
Molecular Weight577.023
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(NC(=O)CC2OC(c1c(ccc(Cl)c1)N(C2=O)CC(C)(C)C)c3cccc(OC)c3OC)CC(=O)O
SMILESCACTVS3.370COc1cccc([CH]2O[CH](CC(=O)N[CH](CC(O)=O)C(O)=O)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc23)c1OC
SMILESOpenEye OEToolkits1.7.0CC(C)(C)CN1c2ccc(cc2C(OC(C1=O)CC(=O)NC(CC(=O)O)C(=O)O)c3cccc(c3OC)OC)Cl
Canonical SMILESCACTVS3.370 COc1cccc([C@H]2O[C@H](CC(=O)N[C@@H](CC(O)=O)C(O)=O)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc23)c1OC
Canonical SMILESOpenEye OEToolkits1.7.0 CC(C)(C)CN1c2ccc(cc2[C@H](O[C@@H](C1=O)CC(=O)N[C@@H](CC(=O)O)C(=O)O)c3cccc(c3OC)OC)Cl
InChIInChI1.03 InChI=1S/C28H33ClN2O9/c1-28(2,3)14-31-19-10-9-15(29)11-17(19)24(16-7-6-8-20(38-4)25(16)39-5)40-21(26(31)35)13-22(32)30-18(27(36)37)12-23(33)34/h6-11,18,21,24H,12-14H2,1-5H3,(H,30,32)(H,33,34)(H,36,37)/t18-,21+,24+/m0/s1
InChIKeyInChI1.03 RKWDCULOIHHIST-SNYIIPAISA-N

Related Resource References

Resource NameReference
PubChem 15481404