1T8
Summary
| Name: | methyl [(2S)-1-(2-{3-[(3R,6S,10Z)-3-hydroxy-4,7-dioxo-6-(propan-2-yl)-5,8-diazabicyclo[11.2.2]heptadeca-1(15),10,13,16-tetraen-3-yl]propyl}-2-[4-(pyridin-3-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate |
| Formula: | C41 H54 N6 O6 |
| Formal charge: | 0 |
| Formula weight: | 726.904 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl [(2S)-1-(2-{3-[(3R,6S,10Z)-3-hydroxy-4,7-dioxo-6-(propan-2-yl)-5,8-diazabicyclo[11.2.2]heptadeca-1(15),10,13,16-tetraen-3-yl]propyl}-2-[4-(pyridin-3-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate |
| OpenEye OEToolkits | 1.7.6 | methyl N-[(2S)-3,3-dimethyl-1-[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]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-1-oxidanylidene-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC)NC(C(=O)NN(Cc2ccc(c1cccnc1)cc2)CCCC4(O)C(=O)NC(C(=O)NCC=CCc3ccc(cc3)C4)C(C)C)C(C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C41H54N6O6/c1-28(2)34-36(48)43-23-8-7-11-29-13-15-30(16-14-29)25-41(52,38(50)44-34)21-10-24-47(46-37(49)35(40(3,4)5)45-39(51)53-6)27-31-17-19-32(20-18-31)33-12-9-22-42-26-33/h7-9,12-20,22,26,28,34-35,52H,10-11,21,23-25,27H2,1-6H3,(H,43,48)(H,44,50)(H,45,51)(H,46,49)/b8-7-/t34-,35+,41+/m0/s1 |
| InChIKey | InChI | 1.03 | NKAIBDUEJMTLGH-UGLCWRDGSA-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)c4cccnc4)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)c4cccnc4)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)c4cccnc4)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)c4cccnc4)NC(=O)C(C(C)(C)C)NC(=O)OC)O |
