V5X

(2R)-N~8~-HYDROXY-2-{[(5-METHOXY-2-METHYL-1H-INDOL-3-YL)ACETYL]AMINO}-N~1~-[2-(2-PHENYL-1H-INDOL-3-YL)ETHYL]OCTANEDIAMIDE

Created: 2007-07-12
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count87
Chiral Atom Count1
Bond Count91
Aromatic Bond Count27
2D diagram of V5X
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Chemical Component Summary

Name(2R)-N~8~-HYDROXY-2-{[(5-METHOXY-2-METHYL-1H-INDOL-3-YL)ACETYL]AMINO}-N~1~-[2-(2-PHENYL-1H-INDOL-3-YL)ETHYL]OCTANEDIAMIDE
Systematic Name (OpenEye OEToolkits)(2R)-N'-hydroxy-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanoylamino]-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide
FormulaC36 H41 N5 O5
Molecular Weight623.741
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(NCCc3c1ccccc1nc3c2ccccc2)C(NC(=O)Cc5c4cc(OC)ccc4nc5C)CCCCCC(=O)NO
SMILESCACTVS3.341COc1ccc2[nH]c(C)c(CC(=O)N[CH](CCCCCC(=O)NO)C(=O)NCCc3c([nH]c4ccccc34)c5ccccc5)c2c1
SMILESOpenEye OEToolkits1.5.0Cc1c(c2cc(ccc2[nH]1)OC)CC(=O)NC(CCCCCC(=O)NO)C(=O)NCCc3c4ccccc4[nH]c3c5ccccc5
Canonical SMILESCACTVS3.341 COc1ccc2[nH]c(C)c(CC(=O)N[C@H](CCCCCC(=O)NO)C(=O)NCCc3c([nH]c4ccccc34)c5ccccc5)c2c1
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1c(c2cc(ccc2[nH]1)OC)CC(=O)N[C@H](CCCCCC(=O)NO)C(=O)NCCc3c4ccccc4[nH]c3c5ccccc5
InChIInChI1.03 InChI=1S/C36H41N5O5/c1-23-28(29-21-25(46-2)17-18-31(29)38-23)22-34(43)39-32(15-7-4-8-16-33(42)41-45)36(44)37-20-19-27-26-13-9-10-14-30(26)40-35(27)24-11-5-3-6-12-24/h3,5-6,9-14,17-18,21,32,38,40,45H,4,7-8,15-16,19-20,22H2,1-2H3,(H,37,44)(H,39,43)(H,41,42)/t32-/m1/s1
InChIKeyInChI1.03 VBWCMILVHANAGG-JGCGQSQUSA-N

Related Resource References

Resource NameReference
PubChem 16750122