ZGI
Summary
| Name: | (1R,2S,5S)-N-{(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| Formula: | C33 H46 N6 O5 S |
| Formal charge: | 0 |
| Formula weight: | 638.821 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2S,5S)-N-{(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (1~{R},2~{S},5~{S})-~{N}-[(2~{S})-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)(C)NC(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C)C(C)(C)C |
| InChI | InChI | 1.06 | InChI=1S/C33H46N6O5S/c1-31(2,3)25(37-30(44)38-32(4,5)6)29(43)39-16-18-22(33(18,7)8)23(39)27(42)35-20(15-17-13-14-34-26(17)41)24(40)28-36-19-11-9-10-12-21(19)45-28/h9-12,17-18,20,22-23,25H,13-16H2,1-8H3,(H,34,41)(H,35,42)(H2,37,38,44)/t17-,18-,20-,22-,23-,25+/m0/s1 |
| InChIKey | InChI | 1.06 | ZWFVHGRPHWFQQC-QLJGKSERSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c4sc5ccccc5n4)C2(C)C)C(C)(C)C |
| SMILES | CACTVS | 3.385 | CC(C)(C)NC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](C[CH]3CCNC3=O)C(=O)c4sc5ccccc5n4)C2(C)C)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c4nc5ccccc5s4)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCNC3=O)C(=O)c4nc5ccccc5s4)C |
