I3Q
Summary
| Name: | (4S,7R,11S,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-4-[(furan-2-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide |
| Synonyms: | Macrocyclic Inhibitor JOMBt |
| Formula: | C34 H45 N7 O8 |
| Formal charge: | 0 |
| Formula weight: | 679.763 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S,7R,11S,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-4-[(furan-2-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (1~{R},4~{S},17~{S},22~{E})-~{N}-[2-(2-azanylethoxy)ethyl]-4-(furan-2-ylmethyl)-2,5,15,21,24-pentakis(oxidanylidene)-3,6,16,20,25-pentazatricyclo[23.3.1.0^{8,13}]nonacosa-8(13),9,11,22-tetraene-17-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NCCOCCNC(=O)C1CCNC(=O)C=CC(=O)N2CCCC(C2)C(=O)NC(Cc2ccco2)C(=O)NCc2ccccc2CC(=O)N1 |
| InChI | InChI | 1.03 | InChI=1S/C34H45N7O8/c35-12-17-48-18-14-37-33(46)27-11-13-36-29(42)9-10-31(44)41-15-3-7-25(22-41)32(45)40-28(20-26-8-4-16-49-26)34(47)38-21-24-6-2-1-5-23(24)19-30(43)39-27/h1-2,4-6,8-10,16,25,27-28H,3,7,11-15,17-22,35H2,(H,36,42)(H,37,46)(H,38,47)(H,39,43)(H,40,45)/b10-9+/t25-,27+,28+/m1/s1 |
| InChIKey | InChI | 1.03 | VANFPLOBYMMNKK-UHXQFLPPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCOCCNC(=O)[C@@H]1CCNC(=O)\C=C\C(=O)[N@]2CCC[C@H](C2)C(=O)N[C@@H](Cc3occc3)C(=O)NCc4ccccc4CC(=O)N1 |
| SMILES | CACTVS | 3.385 | NCCOCCNC(=O)[CH]1CCNC(=O)C=CC(=O)[N]2CCC[CH](C2)C(=O)N[CH](Cc3occc3)C(=O)NCc4ccccc4CC(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)CC(=O)N[C@@H](CCNC(=O)/C=C/C(=O)N3CCC[C@H](C3)C(=O)N[C@H](C(=O)NC2)Cc4ccco4)C(=O)NCCOCCN |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)CC(=O)NC(CCNC(=O)C=CC(=O)N3CCCC(C3)C(=O)NC(C(=O)NC2)Cc4ccco4)C(=O)NCCOCCN |
