LH4
Summary
| Name: | 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4- d]imidazolidin-4-yl]-N'-{2,6-bis[4-(morpholine-4- sulfonyl)phenyl]phenyl}pentanehydrazide |
| Formula: | C36 H44 N6 O8 S3 |
| Formal charge: | 0 |
| Formula weight: | 784.965 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N'-[4,4''-bis(morpholin-4-ylsulfonyl)-1,1':3',1''-terphenyl-2'-yl]-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanehydrazide |
| OpenEye OEToolkits | 1.7.6 | 5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N'-[2,6-bis(4-morpholin-4-ylsulfonylphenyl)phenyl]pentanehydrazide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC2C(SCC2N1)CCCCC(=O)NNc7c(c3ccc(cc3)S(=O)(=O)N4CCOCC4)cccc7c5ccc(cc5)S(=O)(=O)N6CCOCC6 |
| InChI | InChI | 1.03 | InChI=1S/C36H44N6O8S3/c43-33(7-2-1-6-32-35-31(24-51-32)37-36(44)38-35)39-40-34-29(25-8-12-27(13-9-25)52(45,46)41-16-20-49-21-17-41)4-3-5-30(34)26-10-14-28(15-11-26)53(47,48)42-18-22-50-23-19-42/h3-5,8-15,31-32,35,40H,1-2,6-7,16-24H2,(H,39,43)(H2,37,38,44)/t31-,32-,35-/m0/s1 |
| InChIKey | InChI | 1.03 | VJIGZSIHTAESLS-QVXXBSHFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NNc3c(cccc3c4ccc(cc4)[S](=O)(=O)N5CCOCC5)c6ccc(cc6)[S](=O)(=O)N7CCOCC7 |
| SMILES | CACTVS | 3.385 | O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NNc3c(cccc3c4ccc(cc4)[S](=O)(=O)N5CCOCC5)c6ccc(cc6)[S](=O)(=O)N7CCOCC7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(c(c(c1)c2ccc(cc2)S(=O)(=O)N3CCOCC3)NNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)c6ccc(cc6)S(=O)(=O)N7CCOCC7 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(c(c(c1)c2ccc(cc2)S(=O)(=O)N3CCOCC3)NNC(=O)CCCCC4C5C(CS4)NC(=O)N5)c6ccc(cc6)S(=O)(=O)N7CCOCC7 |
