OKD

N-({(1S)-1-CARBOXY-5-[4-(2,5,8,11,14-PENTAOXAPENTADEC-1-YL)-1H-1,2,3-TRIAZOL-1-YL]PENTYL}CARBAMOYL)-L-GLUTAMIC ACID

Created:2010-05-14
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count82
Chiral Atom Count2
Bond Count82
Aromatic Bond Count5
2D diagram of OKD
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Chemical Component Summary

NameN-({(1S)-1-CARBOXY-5-[4-(2,5,8,11,14-PENTAOXAPENTADEC-1-YL)-1H-1,2,3-TRIAZOL-1-YL]PENTYL}CARBAMOYL)-L-GLUTAMIC ACID
Systematic Name (OpenEye OEToolkits)(2S)-2-[[(2S)-1-hydroxy-6-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]-1,2,3-triazol-1-yl]-1-oxo-hexan-2-yl]carbamoylamino]pentanedioic acid
FormulaC24 H41 N5 O12
Molecular Weight591.609
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)C(NC(=O)NC(C(=O)O)CCCCn1nnc(c1)COCCOCCOCCOCCOC)CCC(=O)O
SMILESCACTVS3.352COCCOCCOCCOCCOCc1cn(CCCC[CH](NC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)nn1
SMILESOpenEye OEToolkits1.6.1COCCOCCOCCOCCOCc1cn(nn1)CCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O
Canonical SMILESCACTVS3.352 COCCOCCOCCOCCOCc1cn(CCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)nn1
Canonical SMILESOpenEye OEToolkits1.6.1 COCCOCCOCCOCCOCc1cn(nn1)CCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI1.03 InChI=1S/C24H41N5O12/c1-37-8-9-38-10-11-39-12-13-40-14-15-41-17-18-16-29(28-27-18)7-3-2-4-19(22(32)33)25-24(36)26-20(23(34)35)5-6-21(30)31/h16,19-20H,2-15,17H2,1H3,(H,30,31)(H,32,33)(H,34,35)(H2,25,26,36)/t19-,20-/m0/s1
InChIKeyInChI1.03 USQOBCXXBZGYAH-PMACEKPBSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1234976
PubChem 46864256
ChEMBL CHEMBL1234976