A1JLB
Summary
| Name: | 2-[4-[[(1~{R},2~{R},6~{S},8~{R})-2-[3-[(4-ethynylphenyl)amino]-3-oxidanylidene-propyl]-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-4-yl]sulfonyl]phenyl]-2-methyl-propanoic acid |
| Formula: | C32 H38 N2 O5 S |
| Formal charge: | 0 |
| Formula weight: | 562.72 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[4-[[(1~{R},2~{R},6~{S},8~{R})-2-[3-[(4-ethynylphenyl)amino]-3-oxidanylidene-propyl]-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-4-yl]sulfonyl]phenyl]-2-methyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C32H38N2O5S/c1-6-21-7-11-25(12-8-21)33-28(35)15-16-32-20-34(19-24(32)17-23-18-27(32)30(23,2)3)40(38,39)26-13-9-22(10-14-26)31(4,5)29(36)37/h1,7-14,23-24,27H,15-20H2,2-5H3,(H,33,35)(H,36,37)/t23-,24+,27+,32-/m0/s1 |
| InChIKey | InChI | 1.06 | LBJWBBFBJNACAW-JSUFTFRXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)[C@H]2C[C@@H]3CN(C[C@]3(CCC(=O)Nc4ccc(cc4)C#C)[C@@H]1C2)[S](=O)(=O)c5ccc(cc5)C(C)(C)C(O)=O |
| SMILES | CACTVS | 3.385 | CC1(C)[CH]2C[CH]3CN(C[C]3(CCC(=O)Nc4ccc(cc4)C#C)[CH]1C2)[S](=O)(=O)c5ccc(cc5)C(C)(C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1([C@H]2C[C@@H]3CN(C[C@@]3([C@@H]1C2)CCC(=O)Nc4ccc(cc4)C#C)S(=O)(=O)c5ccc(cc5)C(C)(C)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C2CC3CN(CC3(C1C2)CCC(=O)Nc4ccc(cc4)C#C)S(=O)(=O)c5ccc(cc5)C(C)(C)C(=O)O)C |
