7LG
Summary
| Name: | (2~{S},4~{R})-4-[[2-[(1~{R},3~{R})-1-acetyloxy-3-[hexyl-[(2~{S},3~{S})-3-methyl-2-[[(2~{R})-1-methylpiperidin-2-yl]carbonylamino]pentanoyl]amino]-4-methyl-pentyl]-1,3-thiazol-4-yl]carbonylamino]-5-(4-fluorophenyl)-2-methyl-pentanoic acid |
| Formula: | C43 H66 F N5 O7 S |
| Formal charge: | 0 |
| Formula weight: | 816.077 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{S},4~{R})-4-[[2-[(1~{R},3~{R})-1-acetyloxy-3-[hexyl-[(2~{S},3~{S})-3-methyl-2-[[(2~{R})-1-methylpiperidin-2-yl]carbonylamino]pentanoyl]amino]-4-methyl-pentyl]-1,3-thiazol-4-yl]carbonylamino]-5-(4-fluorophenyl)-2-methyl-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C43H66FN5O7S/c1-9-11-12-14-22-49(42(53)38(28(5)10-2)47-40(52)35-16-13-15-21-48(35)8)36(27(3)4)25-37(56-30(7)50)41-46-34(26-57-41)39(51)45-33(23-29(6)43(54)55)24-31-17-19-32(44)20-18-31/h17-20,26-29,33,35-38H,9-16,21-25H2,1-8H3,(H,45,51)(H,47,52)(H,54,55)/t28-,29-,33+,35+,36+,37+,38-/m0/s1 |
| InChIKey | InChI | 1.03 | SCNOGNXGQISYOG-CKAAVYJWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCN([C@H](C[C@@H](OC(C)=O)c1scc(n1)C(=O)N[C@H](C[C@H](C)C(O)=O)Cc2ccc(F)cc2)C(C)C)C(=O)[C@@H](NC(=O)[C@H]3CCCCN3C)[C@@H](C)CC |
| SMILES | CACTVS | 3.385 | CCCCCCN([CH](C[CH](OC(C)=O)c1scc(n1)C(=O)N[CH](C[CH](C)C(O)=O)Cc2ccc(F)cc2)C(C)C)C(=O)[CH](NC(=O)[CH]3CCCCN3C)[CH](C)CC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCCCCN([C@H](C[C@H](c1nc(cs1)C(=O)N[C@@H](Cc2ccc(cc2)F)C[C@H](C)C(=O)O)OC(=O)C)C(C)C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]3CCCCN3C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCCCCN(C(CC(c1nc(cs1)C(=O)NC(Cc2ccc(cc2)F)CC(C)C(=O)O)OC(=O)C)C(C)C)C(=O)C(C(C)CC)NC(=O)C3CCCCN3C |
