A1AOD
1-[(2E)-4-(dimethylamino)-4-methylpent-2-enoyl]-N-[(2R)-1-{[(2S,6S,8S,10R,14S,21M)-22-ethyl-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetraazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),20,23,26-tetraen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methylpiperidine-4-carboxamide (non-preferred name)
| Created: | 2024-04-19 |
| Last modified: | 2025-03-05 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 153 |
| Chiral Atom Count | 7 |
| Bond Count | 159 |
| Aromatic Bond Count | 16 |
Chemical Component Summary | |
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| Name | 1-[(2E)-4-(dimethylamino)-4-methylpent-2-enoyl]-N-[(2R)-1-{[(2S,6S,8S,10R,14S,21M)-22-ethyl-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetraazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),20,23,26-tetraen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methylpiperidine-4-carboxamide (non-preferred name) |
| Systematic Name (OpenEye OEToolkits) | n/a |
| Formula | C55 H80 F N9 O8 |
| Molecular Weight | 1,014.278 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CN(C)C(C)(C)/C=C/C(=O)N1CCC(F)(CC1)C(=O)N(C)C(C(C)C)C(=O)NC1CC2CN(CCO2)c2cc3c(CC(C)(C)COC(=O)C4CCCN(N4)C1=O)c(c1cccnc1C(C)OC)n(CC)c3cc2 |
| SMILES | CACTVS | 3.385 | CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[CH]4CCC[N](N4)C(=O)[CH](C[CH]5C[N]3CCO5)NC(=O)[CH](C(C)C)N(C)C(=O)[C]6(F)CCN(CC6)C(=O)C=CC(C)(C)N(C)C)c1c7cccnc7[CH](C)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCn1c2ccc3cc2c(c1c4cccnc4C(C)OC)CC(COC(=O)C5CCCN(N5)C(=O)C(CC6CN3CCO6)NC(=O)C(C(C)C)N(C)C(=O)C7(CCN(CC7)C(=O)C=CC(C)(C)N(C)C)F)(C)C |
| Canonical SMILES | CACTVS | 3.385 | CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@@](N4)C(=O)[C@H](C[C@H]5C[N@@]3CCO5)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@]6(F)CCN(CC6)C(=O)\C=C\C(C)(C)N(C)C)c1c7cccnc7[C@H](C)OC |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CCn1c2ccc3cc2c(c1c4cccnc4[C@H](C)OC)CC(COC(=O)[C@@H]5CCCN(N5)C(=O)[C@H](C[C@H]6CN3CCO6)NC(=O)[C@H](C(C)C)N(C)C(=O)C7(CCN(CC7)C(=O)/C=C/C(C)(C)N(C)C)F)(C)C |
| InChI | InChI | 1.06 | InChI=1S/C55H80FN9O8/c1-13-64-44-19-18-37-30-40(44)41(48(64)39-16-14-24-57-46(39)36(4)71-12)32-53(5,6)34-73-51(69)42-17-15-25-65(59-42)50(68)43(31-38-33-63(37)28-29-72-38)58-49(67)47(35(2)3)61(11)52(70)55(56)22-26-62(27-23-55)45(66)20-21-54(7,8)60(9)10/h14,16,18-21,24,30,35-36,38,42-43,47,59H,13,15,17,22-23,25-29,31-34H2,1-12H3,(H,58,67) |
| InChIKey | InChI | 1.06 | FMVRFNQWQULZJI-UHFFFAOYSA-N |
