Y54
Summary
| Name: | 5-[(azetidin-3-yl)amino]-N-[(1R)-1-{3-[5-({[(1R,3S)-3-hydroxycyclopentyl]amino}methyl)thiophen-2-yl]phenyl}ethyl]-2-methylbenzamide |
| Formula: | C29 H36 N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 504.687 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-[(azetidin-3-yl)amino]-N-[(1R)-1-{3-[5-({[(1R,3S)-3-hydroxycyclopentyl]amino}methyl)thiophen-2-yl]phenyl}ethyl]-2-methylbenzamide |
| OpenEye OEToolkits | 2.0.7 | 5-(azetidin-3-ylamino)-2-methyl-~{N}-[(1~{R})-1-[3-[5-[[[(1~{R},3~{S})-3-oxidanylcyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(NC(c1cc(ccc1C)NC2CNC2)=O)c3cc(ccc3)c4sc(cc4)CNC5CCC(O)C5 |
| InChI | InChI | 1.03 | InChI=1S/C29H36N4O2S/c1-18-6-7-23(33-24-15-30-16-24)14-27(18)29(35)32-19(2)20-4-3-5-21(12-20)28-11-10-26(36-28)17-31-22-8-9-25(34)13-22/h3-7,10-12,14,19,22,24-25,30-31,33-34H,8-9,13,15-17H2,1-2H3,(H,32,35)/t19-,22-,25+/m1/s1 |
| InChIKey | InChI | 1.03 | IGVYCVBUHQMNRZ-QNIAMRLHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CN[C@@H]5CC[C@H](O)C5)cc4 |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CN[CH]5CC[CH](O)C5)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1C(=O)N[C@H](C)c2cccc(c2)c3ccc(s3)CN[C@@H]4CC[C@@H](C4)O)NC5CNC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1C(=O)NC(C)c2cccc(c2)c3ccc(s3)CNC4CCC(C4)O)NC5CNC5 |
