VLH
Summary
| Name: | (2S,4R)-1-[(2R)-2-[3-[2-[4-[3-[4-[(1R,5S)-3-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridin-2-yl]oxycyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| Formula: | C57 H69 N11 O8 S |
| Formal charge: | 0 |
| Formula weight: | 1068.292 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{R})-1-[(2~{R})-2-[3-[2-[4-[3-[4-[(1~{R},5~{S})-3-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridin-2-yl]oxycyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-~{N}-[(1~{S})-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C57H69N11O8S/c1-33(2)53(57(72)67-31-41(69)24-48(67)56(71)61-34(3)36-9-11-37(12-10-36)54-35(4)60-32-77-54)50-28-52(64-76-50)73-22-21-65-19-16-42(17-20-65)74-43-25-44(26-43)75-51-23-38(15-18-59-51)68-39-13-14-40(68)30-66(29-39)47-27-46(62-63-55(47)58)45-7-5-6-8-49(45)70/h5-12,15,18,23,27-28,32-34,39-44,48,53,69-70H,13-14,16-17,19-22,24-26,29-31H2,1-4H3,(H2,58,63)(H,61,71)/t34-,39?,40?,41+,43-,44-,48+,53+/m0/s1 |
| InChIKey | InChI | 1.06 | MOMWKZXTQZEWBK-QRYPXUBRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c2ccc(cc2)c3scnc3C)c4onc(OCCN5CC[C@H](CC5)O[C@@H]6C[C@H](C6)Oc7cc(ccn7)N8[C@@H]9CC[C@H]8CN(C9)c%10cc(nnc%10N)c%11ccccc%11O)c4 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](C(=O)N1C[CH](O)C[CH]1C(=O)N[CH](C)c2ccc(cc2)c3scnc3C)c4onc(OCCN5CC[CH](CC5)O[CH]6C[CH](C6)Oc7cc(ccn7)N8[CH]9CC[CH]8CN(C9)c%10cc(nnc%10N)c%11ccccc%11O)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(scn1)c2ccc(cc2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](c4cc(no4)OCCN5CCC(CC5)OC6CC(C6)Oc7cc(ccn7)N8[C@@H]9CC[C@H]8CN(C9)c1cc(nnc1N)c1ccccc1O)C(C)C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(scn1)c2ccc(cc2)C(C)NC(=O)C3CC(CN3C(=O)C(c4cc(no4)OCCN5CCC(CC5)OC6CC(C6)Oc7cc(ccn7)N8C9CCC8CN(C9)c1cc(nnc1N)c1ccccc1O)C(C)C)O |
