MFN

N-[4,5,7-TRICARBOXYHEPTANOYL]-L-GAMMA-GLUTAMYL-N-{2-[4-({5-[(FORMYLAMINO)METHYL]-3-FURYL}METHOXY)PHENYL]ETHYL}-D-GLUTAMINE

Created: 2006-02-20
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count99
Chiral Atom Count4
Bond Count100
Aromatic Bond Count11
2D diagram of MFN
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Chemical Component Summary

NameN-[4,5,7-TRICARBOXYHEPTANOYL]-L-GAMMA-GLUTAMYL-N-{2-[4-({5-[(FORMYLAMINO)METHYL]-3-FURYL}METHOXY)PHENYL]ETHYL}-D-GLUTAMINE
Systematic Name (OpenEye OEToolkits)(3S,4R)-7-[[(2S)-5-[[(2R)-5-[2-[4-[[5-(formamidomethyl)furan-3-yl]methoxy]phenyl]ethylamino]-1-hydroxy-1,5-dioxo-pentan-2-yl]amino]-1-hydroxy-1,5-dioxo-pentan-2-yl]amino]-7-oxo-heptane-1,3,4-tricarboxylic acid
FormulaC35 H44 N4 O16
Molecular Weight776.741
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)C(CCC(=O)O)C(C(=O)O)CCC(=O)NC(C(=O)O)CCC(=O)NC(C(=O)O)CCC(=O)NCCc2ccc(OCc1cc(oc1)CNC=O)cc2
SMILESCACTVS3.341OC(=O)CCC([CH](CCC(=O)N[CH](CCC(=O)N[CH](CCC(=O)NCCc1ccc(OCc2coc(CNC=O)c2)cc1)C(O)=O)C(O)=O)C(O)=O)C(O)=O
SMILESOpenEye OEToolkits1.5.0c1cc(ccc1CCNC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)CCC(C(CCC(=O)O)C(=O)O)C(=O)O)OCc2cc(oc2)CNC=O
Canonical SMILESCACTVS3.341 OC(=O)CCC([C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)NCCc1ccc(OCc2coc(CNC=O)c2)cc1)C(O)=O)C(O)=O)C(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc(ccc1CCNC(=O)CC[C@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)CC[C@H]([C@H](CCC(=O)O)C(=O)O)C(=O)O)OCc2cc(oc2)CNC=O
InChIInChI1.03 InChI=1S/C35H44N4O16/c40-19-36-16-23-15-21(18-55-23)17-54-22-3-1-20(2-4-22)13-14-37-28(41)10-7-26(34(50)51)39-30(43)11-8-27(35(52)53)38-29(42)9-5-24(32(46)47)25(33(48)49)6-12-31(44)45/h1-4,15,18-19,24-27H,5-14,16-17H2,(H,36,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/t24?,25?,26-,27+/m1/s1
InChIKeyInChI1.03 RGBIJPWAWLXPOC-XRVZLLLRSA-N

Related Resource References

Resource NameReference
PubChem 49867302