G40
Summary
| Name: | METHYL N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-DIMETHYL-1-METHYLAMINO-1-OXO-BUTAN-2-YL]AMINO]-4-HYDROXY-5-OXO-4-(PHENYLMETHYL)PENTYL]-2-[(4-THIOPHEN-3-YLPHENYL)METHYL]HYDRAZINYL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE |
| Formula: | C38 H53 N5 O6 S |
| Formal charge: | 0 |
| Formula weight: | 707.922 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.6.1 | methyl N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-dimethyl-1-methylamino-1-oxo-butan-2-yl]amino]-4-hydroxy-5-oxo-4-(phenylmethyl)pentyl]-2-[(4-thiophen-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxo-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.352 | CNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(cc1)c2cscc2)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc3ccccc3)C(C)(C)C |
| SMILES | CACTVS | 3.352 | CNC(=O)[CH](NC(=O)[C](O)(CCCN(Cc1ccc(cc1)c2cscc2)NC(=O)[CH](NC(=O)OC)C(C)(C)C)Cc3ccccc3)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | CC(C)(C)[C@@H](C(=O)NC)NC(=O)[C@@](CCC[N@](Cc1ccc(cc1)c2ccsc2)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)(Cc3ccccc3)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | CC(C)(C)C(C(=O)NC)NC(=O)C(CCCN(Cc1ccc(cc1)c2ccsc2)NC(=O)C(C(C)(C)C)NC(=O)OC)(Cc3ccccc3)O |
| InChI | InChI | 1.03 | InChI=1S/C38H53N5O6S/c1-36(2,3)30(32(44)39-7)40-34(46)38(48,23-26-13-10-9-11-14-26)20-12-21-43(42-33(45)31(37(4,5)6)41-35(47)49-8)24-27-15-17-28(18-16-27)29-19-22-50-25-29/h9-11,13-19,22,25,30-31,48H,12,20-21,23-24H2,1-8H3,(H,39,44)(H,40,46)(H,41,47)(H,42,45)/t30-,31-,38-/m1/s1 |
| InChIKey | InChI | 1.03 | XNAIGGHDLWCRFU-SQQFMCCZSA-N |
