QIY
Summary
| Name: | (2S,4R)-N-[(1S)-1-(4-chlorophenyl)-3-[2-[2-[2-[2-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8$l^{5},11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxidanylidene-propyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| Formula: | C50 H63 Cl2 N9 O9 S |
| Formal charge: | 0 |
| Formula weight: | 1037.061 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{R})-~{N}-[(1~{S})-1-(4-chlorophenyl)-3-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8$l^{5},11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxidanylidene-propyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C50H63Cl2N9O9S/c1-28(2)44(41-23-29(3)59-70-41)49(66)60-27-37(62)24-40(60)48(65)56-38(33-7-11-35(51)12-8-33)25-42(63)53-15-17-67-19-21-69-22-20-68-18-16-54-43(64)26-39-47-58-57-32(6)61(47)50-45(30(4)31(5)71-50)46(55-39)34-9-13-36(52)14-10-34/h7-14,23,28,37-40,44,62H,15-22,24-27,55H2,1-6H3,(H,53,63)(H,54,64)(H,56,65)/t37-,38+,39+,40+,44-/m1/s1 |
| InChIKey | InChI | 1.06 | FWYJZESSPDZGOM-YLIPSVQPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CC(=O)NCCOCCOCCOCCNC(=O)C[C@@H]2[NH2]=C(c3ccc(Cl)cc3)c4c(C)c(C)sc4n5c(C)nnc25)c6ccc(Cl)cc6)c7onc(C)c7 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](C(=O)N1C[CH](O)C[CH]1C(=O)N[CH](CC(=O)NCCOCCOCCOCCNC(=O)C[CH]2[NH2]=C(c3ccc(Cl)cc3)c4c(C)c(C)sc4n5c(C)nnc25)c6ccc(Cl)cc6)c7onc(C)c7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(on1)[C@@H](C(C)C)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](CC(=O)NCCOCCOCCOCCNC(=O)C[C@H]3c4nnc(n4-c5c(c(c(s5)C)C)C(=[NH2]3)c6ccc(cc6)Cl)C)c7ccc(cc7)Cl)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(on1)C(C(C)C)C(=O)N2CC(CC2C(=O)NC(CC(=O)NCCOCCOCCOCCNC(=O)CC3c4nnc(n4-c5c(c(c(s5)C)C)C(=[NH2]3)c6ccc(cc6)Cl)C)c7ccc(cc7)Cl)O |
