91M
Summary
| Name: | (5S,8R)-16-(2,1,3-benzoxadiazol-4-yl)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide |
| Formula: | C29 H32 N6 O7 S |
| Formal charge: | 0 |
| Formula weight: | 608.665 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (5~{S},8~{R})-16-(2,1,3-benzoxadiazol-4-yl)-8-[[(2~{S})-1-ethanoylpyrrolidin-2-yl]carbonylamino]-~{N},~{N}-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H32N6O7S/c1-16(36)35-12-6-11-24(35)27(38)30-22-13-41-29(40)19-9-4-7-17(18-8-5-10-21-25(18)33-42-32-21)20(19)14-43-15-23(31-26(22)37)28(39)34(2)3/h4-5,7-10,22-24H,6,11-15H2,1-3H3,(H,30,38)(H,31,37)/t22-,23-,24+/m1/s1 |
| InChIKey | InChI | 1.06 | OENFEWXUJYIDRB-SMIHKQSGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)C(=O)[C@H]1CSCc2c(cccc2c3cccc4nonc34)C(=O)OC[C@@H](NC(=O)[C@@H]5CCCN5C(C)=O)C(=O)N1 |
| SMILES | CACTVS | 3.385 | CN(C)C(=O)[CH]1CSCc2c(cccc2c3cccc4nonc34)C(=O)OC[CH](NC(=O)[CH]5CCCN5C(C)=O)C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N1CCC[C@H]1C(=O)N[C@@H]2COC(=O)c3cccc(c3CSC[C@@H](NC2=O)C(=O)N(C)C)c4cccc5c4non5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)N1CCCC1C(=O)NC2COC(=O)c3cccc(c3CSCC(NC2=O)C(=O)N(C)C)c4cccc5c4non5 |
