4W8
Summary
| Name: | (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| Formula: | C32 H35 N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 601.716 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (1~{R},2~{S},5~{S})-~{N}-[(1~{S},2~{S})-1-(1,3-benzothiazol-2-yl)-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-[(4-methoxy-1~{H}-indol-2-yl)carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | COc1cccc2[NH]c(cc12)C(=O)N1CC2C(C1C(=O)NC(CC1CCNC1=O)C(O)c1nc3ccccc3s1)C2(C)C |
| InChI | InChI | 1.03 | InChI=1S/C32H35N5O5S/c1-32(2)18-15-37(31(41)22-14-17-19(34-22)8-6-9-23(17)42-3)26(25(18)32)29(40)35-21(13-16-11-12-33-28(16)39)27(38)30-36-20-7-4-5-10-24(20)43-30/h4-10,14,16,18,21,25-27,34,38H,11-13,15H2,1-3H3,(H,33,39)(H,35,40)/t16-,18-,21-,25-,26-,27-/m0/s1 |
| InChIKey | InChI | 1.03 | CVWZBMVWUPHSSU-AJEOIHGXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc2[nH]c(cc12)C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@@H](C[C@@H]5CCNC5=O)[C@H](O)c6sc7ccccc7n6)C4(C)C |
| SMILES | CACTVS | 3.385 | COc1cccc2[nH]c(cc12)C(=O)N3C[CH]4[CH]([CH]3C(=O)N[CH](C[CH]5CCNC5=O)[CH](O)c6sc7ccccc7n6)C4(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)c3cc4c([nH]3)cccc4OC)C(=O)N[C@@H](C[C@@H]5CCNC5=O)[C@@H](c6nc7ccccc7s6)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C2C1C(N(C2)C(=O)c3cc4c([nH]3)cccc4OC)C(=O)NC(CC5CCNC5=O)C(c6nc7ccccc7s6)O)C |
