A1I9R
Summary
| Name: | methyl (2R)-2-[4,5,13-trimethyl-7-[4-(propanoylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoate |
| Synonyms: | methyl (R)-2-((S)-2,3,9-trimethyl-4-(4-propionamidophenyl)-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)butanoate |
| Formula: | C25 H29 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 479.594 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | methyl (2~{R})-2-[4,5,13-trimethyl-7-[4-(propanoylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H29N5O3S/c1-7-18(25(32)33-6)22-23-29-28-15(5)30(23)24-20(13(3)14(4)34-24)21(27-22)16-9-11-17(12-10-16)26-19(31)8-2/h9-12,18,22H,7-8H2,1-6H3,(H,26,31)/t18-,22-/m1/s1 |
| InChIKey | InChI | 1.06 | RAVLEGIYYNDFAK-XMSQKQJNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H]([C@H]1N=C(c2ccc(NC(=O)CC)cc2)c3c(C)c(C)sc3n4c(C)nnc14)C(=O)OC |
| SMILES | CACTVS | 3.385 | CC[CH]([CH]1N=C(c2ccc(NC(=O)CC)cc2)c3c(C)c(C)sc3n4c(C)nnc14)C(=O)OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](C1c2nnc(n2-c3c(c(c(s3)C)C)C(=N1)c4ccc(cc4)NC(=O)CC)C)C(=O)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C1c2nnc(n2-c3c(c(c(s3)C)C)C(=N1)c4ccc(cc4)NC(=O)CC)C)C(=O)OC |
