MK5
Summary
| Name: | 2-[(dichloroacetyl)amino]ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate |
| Formula: | C27 H37 Cl2 N3 O7 S |
| Formal charge: | 0 |
| Formula weight: | 618.57 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(dichloroacetyl)amino]ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate |
| OpenEye OEToolkits | 1.7.6 | 2-[2,2-bis(chloranyl)ethanoylamino]ethyl N-[(2S,3R)-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(N(CC(C)CC)CC(O)C(NC(=O)OCCNC(=O)C(Cl)Cl)Cc1ccccc1)c2ccc(OC)cc2 |
| InChI | InChI | 1.03 | InChI=1S/C27H37Cl2N3O7S/c1-4-19(2)17-32(40(36,37)22-12-10-21(38-3)11-13-22)18-24(33)23(16-20-8-6-5-7-9-20)31-27(35)39-15-14-30-26(34)25(28)29/h5-13,19,23-25,33H,4,14-18H2,1-3H3,(H,30,34)(H,31,35)/t19-,23-,24+/m0/s1 |
| InChIKey | InChI | 1.03 | JJONTVSMJKRGJO-WDJPJFJCSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCNC(=O)C(Cl)Cl)[S](=O)(=O)c2ccc(OC)cc2 |
| SMILES | CACTVS | 3.370 | CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)OCCNC(=O)C(Cl)Cl)[S](=O)(=O)c2ccc(OC)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)OCCNC(=O)C(Cl)Cl)O)S(=O)(=O)c2ccc(cc2)OC |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OCCNC(=O)C(Cl)Cl)O)S(=O)(=O)c2ccc(cc2)OC |
