D61

(2R,3R)-2-(carboxymethoxy)-4-{[5-(naphthalen-2-yl)pentyl]amino}-3-{[5-(naphthalen-2-yl)pentyl]oxy}-4-oxobutanoic acid

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

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Chemical Details

Formal Charge0
Atom Count85
Chiral Atom Count2
Bond Count88
Aromatic Bond Count22
2D diagram of D61
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Chemical Component Summary

Name(2R,3R)-2-(carboxymethoxy)-4-{[5-(naphthalen-2-yl)pentyl]amino}-3-{[5-(naphthalen-2-yl)pentyl]oxy}-4-oxobutanoic acid
Systematic Name (OpenEye OEToolkits)(2R,3R)-2-(carboxymethyloxy)-3-(5-naphthalen-2-ylpentoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-butanoic acid
FormulaC36 H41 N O7
Molecular Weight599.713
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(OCC(=O)O)C(OCCCCCc2ccc1c(cccc1)c2)C(=O)NCCCCCc4cc3ccccc3cc4
SMILESCACTVS3.370OC(=O)CO[CH]([CH](OCCCCCc1ccc2ccccc2c1)C(=O)NCCCCCc3ccc4ccccc4c3)C(O)=O
SMILESOpenEye OEToolkits1.7.0c1ccc2cc(ccc2c1)CCCCCNC(=O)C(C(C(=O)O)OCC(=O)O)OCCCCCc3ccc4ccccc4c3
Canonical SMILESCACTVS3.370 OC(=O)CO[C@H]([C@@H](OCCCCCc1ccc2ccccc2c1)C(=O)NCCCCCc3ccc4ccccc4c3)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.0 c1ccc2cc(ccc2c1)CCCCCNC(=O)[C@@H]([C@H](C(=O)O)OCC(=O)O)OCCCCCc3ccc4ccccc4c3
InChIInChI1.03 InChI=1S/C36H41NO7/c38-32(39)25-44-34(36(41)42)33(43-22-10-2-4-12-27-18-20-29-14-6-8-16-31(29)24-27)35(40)37-21-9-1-3-11-26-17-19-28-13-5-7-15-30(28)23-26/h5-8,13-20,23-24,33-34H,1-4,9-12,21-22,25H2,(H,37,40)(H,38,39)(H,41,42)/t33-,34-/m1/s1
InChIKeyInChI1.03 MMKNOJATXTZICP-KKLWWLSJSA-N

Related Resource References

Resource NameReference
PubChem 54669585