ARK

N-({(1S)-5-[4-({2-[2-({2,4-BIS[HYDROXY(OXO)AMMONIO]PHENYL}AMINO)ETHOXY]ETHOXY}METHYL)-1H-1,2,3-TRIAZOL-1-YL]-1-CARBOXYPENTYL}CARBAMOYL)-L-GLUTAMIC ACID

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

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Chemical Details

Formal Charge2
Atom Count82
Chiral Atom Count2
Bond Count83
Aromatic Bond Count11
2D diagram of ARK
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Chemical Component Summary

NameN-({(1S)-5-[4-({2-[2-({2,4-BIS[HYDROXY(OXO)AMMONIO]PHENYL}AMINO)ETHOXY]ETHOXY}METHYL)-1H-1,2,3-TRIAZOL-1-YL]-1-CARBOXYPENTYL}CARBAMOYL)-L-GLUTAMIC ACID
Systematic Name (OpenEye OEToolkits)[4-[2-[2-[[1-[(5S)-5-[[(2S)-1,5-dihydroxy-1,5-dioxo-pentan-2-yl]carbamoylamino]-6-hydroxy-6-oxo-hexyl]-1,2,3-triazol-4-yl]methoxy]ethoxy]ethylamino]-3-(hydroxy-oxo-azaniumyl)phenyl]-hydroxy-oxo-azanium
FormulaC25 H36 N8 O13
Molecular Weight656.599
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)C(NC(=O)NC(C(=O)O)CCCCn1nnc(c1)COCCOCCNc2ccc([N+](=O)O)cc2[N+](=O)O)CCC(=O)O
SMILESCACTVS3.352OC(=O)CC[CH](NC(=O)N[CH](CCCCn1cc(COCCOCCNc2ccc(cc2[N+](O)=O)[N+](O)=O)nn1)C(O)=O)C(O)=O
SMILESOpenEye OEToolkits1.6.1c1cc(c(cc1[N+](=O)O)[N+](=O)O)NCCOCCOCc2cn(nn2)CCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O
Canonical SMILESCACTVS3.352 OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(COCCOCCNc2ccc(cc2[N+](O)=O)[N+](O)=O)nn1)C(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits1.6.1 c1cc(c(cc1[N+](=O)O)[N+](=O)O)NCCOCCOCc2cn(nn2)CCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI1.03 InChI=1S/C25H34N8O13/c34-22(35)7-6-20(24(38)39)28-25(40)27-19(23(36)37)3-1-2-9-31-14-16(29-30-31)15-46-12-11-45-10-8-26-18-5-4-17(32(41)42)13-21(18)33(43)44/h4-5,13-14,19-20,26H,1-3,6-12,15H2,(H5-2,27,28,34,35,36,37,38,39,40,41,42,43,44)/p+2/t19-,20-/m0/s1
InChIKeyInChI1.03 LUGMXXDMBWQRGS-PMACEKPBSA-P