ZY3
Summary
| Name: | N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-6-(ETHYLAMINO)-1-METHYL-1,3,4,5-TETRAHYDRO-2,1-BENZOTHIAZEPINE-8-CARBOXAMIDE 2,2-DIOXIDE |
| Formula: | C31 H40 N4 O5 S |
| Formal charge: | 0 |
| Formula weight: | 580.738 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-6-(ethylamino)-1-methyl-1,3,4,5-tetrahydro-2,1-benzothiazepine-8-carboxamide 2,2-dioxide |
| OpenEye OEToolkits | 1.6.1 | 6-ethylamino-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenyl-butan-2-yl]-1-methyl-2,2-dioxo-4,5-dihydro-3H-benzo[c][1,2]thiazepine-8-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(c1cc2c(c(NCC)c1)CCCS(=O)(=O)N2C)NC(Cc3ccccc3)C(O)CNCc4cccc(OC)c4 |
| SMILES_CANONICAL | CACTVS | 3.352 | CCNc1cc(cc2N(C)[S](=O)(=O)CCCc12)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(OC)c4 |
| SMILES | CACTVS | 3.352 | CCNc1cc(cc2N(C)[S](=O)(=O)CCCc12)C(=O)N[CH](Cc3ccccc3)[CH](O)CNCc4cccc(OC)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | CCNc1cc(cc2c1CCCS(=O)(=O)N2C)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CNCc4cccc(c4)OC)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | CCNc1cc(cc2c1CCCS(=O)(=O)N2C)C(=O)NC(Cc3ccccc3)C(CNCc4cccc(c4)OC)O |
| InChI | InChI | 1.03 | InChI=1S/C31H40N4O5S/c1-4-33-27-18-24(19-29-26(27)14-9-15-41(38,39)35(29)2)31(37)34-28(17-22-10-6-5-7-11-22)30(36)21-32-20-23-12-8-13-25(16-23)40-3/h5-8,10-13,16,18-19,28,30,32-33,36H,4,9,14-15,17,20-21H2,1-3H3,(H,34,37)/t28-,30+/m0/s1 |
| InChIKey | InChI | 1.03 | JAQQVYMOVUUAHB-MFMCTBQISA-N |
