0N0
Summary
| Name: | (3S,5R)-N-{[9-(4-methoxybutyl)-9H-xanthen-9-yl]methyl}-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide |
| Formula: | C32 H39 N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 577.734 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,5R)-N-{[9-(4-methoxybutyl)-9H-xanthen-9-yl]methyl}-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide |
| OpenEye OEToolkits | 1.7.6 | (3S,5R)-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]-5-[(4-methylphenyl)sulfonylamino]piperidine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(c1ccc(cc1)C)NC5CC(C(=O)NCC3(c4c(Oc2c3cccc2)cccc4)CCCCOC)CNC5 |
| InChI | InChI | 1.03 | InChI=1S/C32H39N3O5S/c1-23-13-15-26(16-14-23)41(37,38)35-25-19-24(20-33-21-25)31(36)34-22-32(17-7-8-18-39-2)27-9-3-5-11-29(27)40-30-12-6-4-10-28(30)32/h3-6,9-16,24-25,33,35H,7-8,17-22H2,1-2H3,(H,34,36)/t24-,25+/m0/s1 |
| InChIKey | InChI | 1.03 | LBPUIWQYAGTBDC-LOSJGSFVSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COCCCC[C@]1(CNC(=O)[C@@H]2CNC[C@@H](C2)N[S](=O)(=O)c3ccc(C)cc3)c4ccccc4Oc5ccccc15 |
| SMILES | CACTVS | 3.370 | COCCCC[C]1(CNC(=O)[CH]2CNC[CH](C2)N[S](=O)(=O)c3ccc(C)cc3)c4ccccc4Oc5ccccc15 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1ccc(cc1)S(=O)(=O)N[C@@H]2C[C@@H](CNC2)C(=O)NCC3(c4ccccc4Oc5c3cccc5)CCCCOC |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ccc(cc1)S(=O)(=O)NC2CC(CNC2)C(=O)NCC3(c4ccccc4Oc5c3cccc5)CCCCOC |
