V78
Summary
| Name: | methyl N-[(2S)-1-[2-[[4-[(3S)-3,4-dihydrothiophen-3-yl]phenyl]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: | C40 H55 N5 O6 S |
| Formal charge: | 0 |
| Formula weight: | 733.96 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | methyl N-[(2S)-1-[2-[[4-[(3S)-3,4-dihydrothiophen-3-yl]phenyl]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/C40H55N5O6S/c1-27(2)33-35(46)41-21-8-7-10-28-11-13-29(14-12-28)24-40(50,37(48)42-33)20-9-22-45(44-36(47)34(39(3,4)5)43-38(49)51-6)25-30-15-17-31(18-16-30)32-19-23-52-26-32/h7-8,11-18,23,26-27,32-34,50H,9-10,19-22,24-25H2,1-6H3,(H,41,46)(H,42,48)(H,43,49)(H,44,47)/b8-7-/t32-,33+,34-,40-/m1/s1 |
| InChIKey | InChI | 1.03 | CCIGJYBWBZXKTK-ZFOWIRSQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | 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(cc3)[C@@H]4C[CH]=[S]=[CH]4)C(C)(C)C |
| SMILES | CACTVS | 3.385 | COC(=O)N[CH](C(=O)NN(CCC[C]1(O)Cc2ccc(CC=CCNC(=O)[CH](NC1=O)C(C)C)cc2)Cc3ccc(cc3)[CH]4C[CH]=[S]=[CH]4)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)[C@@H]4CC=S=C4)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)C4CC=S=C4)NC(=O)C(C(C)(C)C)NC(=O)OC)O |
