A1AOV
(3R)-1-[(2E)-4-(dimethylamino)-4-methylpent-2-enoyl]-N-[(2S)-1-{[(1P,8R,10R,14S,21M)-22-ethyl-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-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 | 147 |
| Chiral Atom Count | 6 |
| Bond Count | 153 |
| Aromatic Bond Count | 22 |
Chemical Component Summary | |
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| Name | (3R)-1-[(2E)-4-(dimethylamino)-4-methylpent-2-enoyl]-N-[(2S)-1-{[(1P,8R,10R,14S,21M)-22-ethyl-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide (non-preferred name) |
| Systematic Name (OpenEye OEToolkits) | n/a |
| Formula | C56 H76 N8 O7 |
| Molecular Weight | 973.252 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CN(C)C(C)(C)/C=C/C(=O)N1CCC(C1)C(=O)N(C)C(C(C)C)C(=O)NC1Cc2cccc(c2)c2ccc3c(c2)c(CC(C)(C)COC(=O)C2CCCN(N2)C1=O)c(n3CC)c1cccnc1C(C)OC |
| SMILES | CACTVS | 3.385 | CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[CH]4CCC[N](N4)C(=O)[CH](Cc5cccc3c5)NC(=O)[CH](C(C)C)N(C)C(=O)[CH]6CCN(C6)C(=O)C=CC(C)(C)N(C)C)c1c7cccnc7[CH](C)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCn1c2ccc-3cc2c(c1c4cccnc4C(C)OC)CC(COC(=O)C5CCCN(N5)C(=O)C(Cc6cccc3c6)NC(=O)C(C(C)C)N(C)C(=O)C7CCN(C7)C(=O)C=CC(C)(C)N(C)C)(C)C |
| Canonical SMILES | CACTVS | 3.385 | CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@@](N4)C(=O)[C@H](Cc5cccc3c5)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]6CCN(C6)C(=O)\C=C\C(C)(C)N(C)C)c1c7cccnc7[C@H](C)OC |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CCn1c2ccc-3cc2c(c1c4cccnc4[C@H](C)OC)CC(COC(=O)[C@@H]5CCCN(N5)C(=O)[C@H](Cc6cccc3c6)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]7CCN(C7)C(=O)/C=C/C(C)(C)N(C)C)(C)C |
| InChI | InChI | 1.06 | InChI=1S/C56H76N8O7/c1-13-63-46-22-21-39-31-42(46)43(50(63)41-19-15-26-57-48(41)36(4)70-12)32-55(5,6)34-71-54(69)44-20-16-27-64(59-44)53(68)45(30-37-17-14-18-38(39)29-37)58-51(66)49(35(2)3)61(11)52(67)40-24-28-62(33-40)47(65)23-25-56(7,8)60(9)10/h14-15,17-19,21-23,25-26,29,31,35-36,40,44-45,49,59H,13,16,20,24,27-28,30,32-34H2,1-12H3,(H,58,66)/b25-23-/t36-,40+,44+,45+,49+/m1/s1 |
| InChIKey | InChI | 1.06 | GFUZALMMZKAFJA-ZTMQNTRCSA-N |
