MFN
Summary
| Name: | N-[4,5,7-TRICARBOXYHEPTANOYL]-L-GAMMA-GLUTAMYL-N-{2-[4-({5-[(FORMYLAMINO)METHYL]-3-FURYL}METHOXY)PHENYL]ETHYL}-D-GLUTAMINE |
| Formula: | C35 H44 N4 O16 |
| Formal charge: | 0 |
| Formula weight: | 776.741 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(4R)-4,5,7-tricarboxyheptanoyl]-L-gamma-glutamyl-N-{2-[4-({5-[(formylamino)methyl]furan-3-yl}methoxy)phenyl]ethyl}-D-glutamine |
| OpenEye OEToolkits | 1.5.0 | (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 |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=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 |
| SMILES_CANONICAL | CACTVS | 3.341 | 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 |
| SMILES | CACTVS | 3.341 | OC(=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 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | 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 |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(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 |
| InChI | InChI | 1.03 | 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 |
| InChIKey | InChI | 1.03 | RGBIJPWAWLXPOC-XRVZLLLRSA-N |
