M8Y
Summary
| Name: | methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[3-[(3Z,8S,11R)-11-oxidanyl-7,10-bis(oxidanylidene)-8-propan-2-yl-6,9-diazabicyclo[11.2.2]heptadeca-1(16),3,13(17),14-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate |
| Formula: | C36 H50 Br N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 728.716 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[3-[(3Z,8S,11R)-11-oxidanyl-7,10-bis(oxidanylidene)-8-propan-2-yl-6,9-diazabicyclo[11.2.2]heptadeca-1(16),3,13(17),14-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C36H50BrN5O6/c1-24(2)29-31(43)38-20-8-7-10-25-11-13-26(14-12-25)22-36(47,33(45)39-29)19-9-21-42(23-27-15-17-28(37)18-16-27)41-32(44)30(35(3,4)5)40-34(46)48-6/h7-8,11-18,24,29-30,47H,9-10,19-23H2,1-6H3,(H,38,43)(H,39,45)(H,40,46)(H,41,44)/b8-7-/t29-,30+,36+/m0/s1 |
| InChIKey | InChI | 1.03 | BWYPGXCADMHJEF-MFVTUPNBSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(O)Cc2ccc(C\C=C/CNC(=O)[C@@H](NC1=O)C(C)C)cc2)Cc3ccc(Br)cc3)C(C)(C)C |
| SMILES | CACTVS | 3.370 | COC(=O)N[CH](C(=O)NN(CCC[C]1(O)Cc2ccc(CC=CCNC(=O)[CH](NC1=O)C(C)C)cc2)Cc3ccc(Br)cc3)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)[C@H]1C(=O)NC/C=C\Cc2ccc(cc2)C[C@@](C(=O)N1)(CCCN(Cc3ccc(cc3)Br)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C1C(=O)NCC=CCc2ccc(cc2)CC(C(=O)N1)(CCCN(Cc3ccc(cc3)Br)NC(=O)C(C(C)(C)C)NC(=O)OC)O |
