ZY2
Summary
| Name: | N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-8-ETHYL-1-METHYL-3,4,7,8-TETRAHYDRO-1H,6H-[1,2,5]THIADIAZEPINO[5,4,3-DE]QUINOXALINE-10-CARBOXAMIDE 2,2-DIOXIDE |
| Formula: | C32 H41 N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 607.763 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}-8-ethyl-1-methyl-3,4,7,8-tetrahydro-1H,6H-[1,2,5]thiadiazepino[5,4,3-de]quinoxaline-10-carboxamide 2,2-dioxide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(Cc1ccccc1)C(O)CNCc2cccc(OC)c2)c5cc4c3c(N(CCN3CCS(=O)(=O)N4C)CC)c5 |
| SMILES_CANONICAL | CACTVS | 3.352 | CCN1CCN2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc5cccc(OC)c5 |
| SMILES | CACTVS | 3.352 | CCN1CCN2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[CH](Cc4ccccc4)[CH](O)CNCc5cccc(OC)c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | CCN1CCN2CCS(=O)(=O)[N@](c3c2c1cc(c3)C(=O)N[C@@H](Cc4ccccc4)[C@@H](CNCc5cccc(c5)OC)O)C |
| SMILES | OpenEye OEToolkits | 1.6.1 | CCN1CCN2CCS(=O)(=O)N(c3c2c1cc(c3)C(=O)NC(Cc4ccccc4)C(CNCc5cccc(c5)OC)O)C |
| InChI | InChI | 1.03 | InChI=1S/C32H41N5O5S/c1-4-36-13-14-37-15-16-43(40,41)35(2)28-19-25(20-29(36)31(28)37)32(39)34-27(18-23-9-6-5-7-10-23)30(38)22-33-21-24-11-8-12-26(17-24)42-3/h5-12,17,19-20,27,30,33,38H,4,13-16,18,21-22H2,1-3H3,(H,34,39)/t27-,30+/m0/s1 |
| InChIKey | InChI | 1.03 | UKAHVQYVCSVAKY-BHBYDHKZSA-N |
