A1A6J
Summary
| Name: | 2-(3-{2-[4-(3,3-dimethylazetidin-1-yl)-4-oxobutanoyl]hydrazin-1-yl}-3-oxopropyl)-N-{(1R)-1-[(3P,5P)-3-(1-ethyl-1H-pyrazol-3-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}benzamide |
| Synonyms: | Jun13567, bound form |
| Formula: | C36 H44 N8 O4 |
| Formal charge: | 0 |
| Formula weight: | 652.786 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 2-(3-{2-[4-(3,3-dimethylazetidin-1-yl)-4-oxobutanoyl]hydrazin-1-yl}-3-oxopropyl)-N-{(1R)-1-[(3P,5P)-3-(1-ethyl-1H-pyrazol-3-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}benzamide |
| OpenEye OEToolkits | 2.0.7 | 2-[3-[2-[4-(3,3-dimethylazetidin-1-yl)-4-oxidanylidene-butanoyl]hydrazinyl]-3-oxidanylidene-propyl]-~{N}-[(1~{R})-1-[3-(1-ethylpyrazol-3-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CCn1ccc(n1)c1cc(cc(c1)c1cn(C)nc1)C(C)NC(=O)c1ccccc1CCC(=O)NNC(=O)CCC(=O)N1CC(C)(C)C1 |
| InChI | InChI | 1.06 | InChI=1S/C36H44N8O4/c1-6-44-16-15-31(41-44)28-18-26(17-27(19-28)29-20-37-42(5)21-29)24(2)38-35(48)30-10-8-7-9-25(30)11-12-32(45)39-40-33(46)13-14-34(47)43-22-36(3,4)23-43/h7-10,15-21,24H,6,11-14,22-23H2,1-5H3,(H,38,48)(H,39,45)(H,40,46)/t24-/m1/s1 |
| InChIKey | InChI | 1.06 | RZEHDNPIDQHEJC-XMMPIXPASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCn1ccc(n1)c2cc(cc(c2)c3cnn(C)c3)[C@@H](C)NC(=O)c4ccccc4CCC(=O)NNC(=O)CCC(=O)N5CC(C)(C)C5 |
| SMILES | CACTVS | 3.385 | CCn1ccc(n1)c2cc(cc(c2)c3cnn(C)c3)[CH](C)NC(=O)c4ccccc4CCC(=O)NNC(=O)CCC(=O)N5CC(C)(C)C5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCn1ccc(n1)c2cc(cc(c2)[C@@H](C)NC(=O)c3ccccc3CCC(=O)NNC(=O)CCC(=O)N4CC(C4)(C)C)c5cnn(c5)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCn1ccc(n1)c2cc(cc(c2)C(C)NC(=O)c3ccccc3CCC(=O)NNC(=O)CCC(=O)N4CC(C4)(C)C)c5cnn(c5)C |
