M17
Summary
| Name: | methyl {(2S)-1-[2-(biphenyl-4-ylmethyl)-2-{(4R)-4-hydroxy-5-{[(2S)-3-methyl-1-oxo-1-(prop-2-en-1-ylamino)butan-2-yl]amino}-5-oxo-4-[4-(prop-2-en-1-yl)benzyl]pentyl}hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate |
| Formula: | C44 H59 N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 753.969 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl {(2S)-1-[2-(biphenyl-4-ylmethyl)-2-{(4R)-4-hydroxy-5-{[(2S)-3-methyl-1-oxo-1-(prop-2-en-1-ylamino)butan-2-yl]amino}-5-oxo-4-[4-(prop-2-en-1-yl)benzyl]pentyl}hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate |
| OpenEye OEToolkits | 1.7.6 | methyl N-[(2S)-3,3-dimethyl-1-[2-[(4R)-5-[[(2S)-3-methyl-1-oxidanylidene-1-(prop-2-enylamino)butan-2-yl]amino]-4-oxidanyl-5-oxidanylidene-4-[(4-prop-2-enylphenyl)methyl]pentyl]-2-[(4-phenylphenyl)methyl]hydrazinyl]-1-oxidanylidene-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC/C=C)C(NC(=O)C(O)(Cc1ccc(cc1)C\C=C)CCCN(NC(=O)C(NC(=O)OC)C(C)(C)C)Cc2ccc(cc2)c3ccccc3)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C44H59N5O6/c1-9-15-32-18-20-33(21-19-32)29-44(54,41(52)46-37(31(3)4)39(50)45-27-10-2)26-14-28-49(48-40(51)38(43(5,6)7)47-42(53)55-8)30-34-22-24-36(25-23-34)35-16-12-11-13-17-35/h9-13,16-25,31,37-38,54H,1-2,14-15,26-30H2,3-8H3,(H,45,50)(H,46,52)(H,47,53)(H,48,51)/t37-,38+,44+/m0/s1 |
| InChIKey | InChI | 1.03 | VXCLCFNUDTXLDD-NAAHQDJQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccc(CC=C)cc1)C(=O)N[C@@H](C(C)C)C(=O)NCC=C)Cc2ccc(cc2)c3ccccc3)C(C)(C)C |
| SMILES | CACTVS | 3.385 | COC(=O)N[CH](C(=O)NN(CCC[C](O)(Cc1ccc(CC=C)cc1)C(=O)N[CH](C(C)C)C(=O)NCC=C)Cc2ccc(cc2)c3ccccc3)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)[C@@H](C(=O)NCC=C)NC(=O)[C@@](CCCN(Cc1ccc(cc1)c2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)(Cc3ccc(cc3)CC=C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(C(=O)NCC=C)NC(=O)C(CCCN(Cc1ccc(cc1)c2ccccc2)NC(=O)C(C(C)(C)C)NC(=O)OC)(Cc3ccc(cc3)CC=C)O |
