TO0
Summary
| Name: | (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide unbound form |
| Formula: | C61 H79 N13 O7 |
| Formal charge: | 0 |
| Formula weight: | 1106.363 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{S})-4-[2-[2-[4-[(~{E})-4-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxidanylidene-but-2-enyl]piperazin-1-yl]ethoxy]ethanoylamino]-1-[(2~{S})-2-cyclohexyl-2-[[(2~{S})-2-(methylamino)propanoyl]amino]ethanoyl]-~{N}-[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(NC)C(=O)NC(C1CCCCC1)C(=O)N1CC(CC1C(=O)NC1CCCc2ccccc21)NC(=O)COCCN1CCN(CC1)C\C=C\C(=O)N1CCCC(C1)n1nc(c2c(N)ncnc21)c1ccc(Oc2ccccc2)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C61H79N13O7/c1-41(63-2)59(77)68-56(43-15-5-3-6-16-43)61(79)73-37-45(36-51(73)60(78)67-50-22-11-17-42-14-9-10-21-49(42)50)66-52(75)39-80-35-34-71-32-30-70(31-33-71)28-13-23-53(76)72-29-12-18-46(38-72)74-58-54(57(62)64-40-65-58)55(69-74)44-24-26-48(27-25-44)81-47-19-7-4-8-20-47/h4,7-10,13-14,19-21,23-27,40-41,43,45-46,50-51,56,63H,3,5-6,11-12,15-18,22,28-39H2,1-2H3,(H,66,75)(H,67,78)(H,68,77)(H2,62,64,65)/b23-13+/t41-,45-,46+,50+,51-,56-/m0/s1 |
| InChIKey | InChI | 1.06 | TVZVBEZZTQUFMH-HRIQDGSKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H](C[C@H]2C(=O)N[C@@H]3CCCc4ccccc34)NC(=O)COCCN5CCN(CC5)C\C=C\C(=O)N6CCC[C@H](C6)n7nc(c8ccc(Oc9ccccc9)cc8)c%10c(N)ncnc7%10 |
| SMILES | CACTVS | 3.385 | CN[CH](C)C(=O)N[CH](C1CCCCC1)C(=O)N2C[CH](C[CH]2C(=O)N[CH]3CCCc4ccccc34)NC(=O)COCCN5CCN(CC5)CC=CC(=O)N6CCC[CH](C6)n7nc(c8ccc(Oc9ccccc9)cc8)c%10c(N)ncnc7%10 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H](C[C@H]2C(=O)N[C@@H]3CCCc4c3cccc4)NC(=O)COCCN5CCN(CC5)C/C=C/C(=O)N6CCC[C@H](C6)n7c8c(c(n7)c9ccc(cc9)Oc1ccccc1)c(ncn8)N)NC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(=O)NC(C1CCCCC1)C(=O)N2CC(CC2C(=O)NC3CCCc4c3cccc4)NC(=O)COCCN5CCN(CC5)CC=CC(=O)N6CCCC(C6)n7c8c(c(n7)c9ccc(cc9)Oc1ccccc1)c(ncn8)N)NC |
