A1AOL
(3R)-N-[(2S)-1-{[(1M,8R,10R,14S,21M)-22-ethyl-4-hydroxy-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-methyl-1-propanoylpyrrolidine-3-carboxamide (non-preferred name)
| Created: | 2024-04-19 |
| Last modified: | 2024-09-27 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 133 |
| Chiral Atom Count | 6 |
| Bond Count | 139 |
| Aromatic Bond Count | 22 |
Chemical Component Summary | |
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| Name | (3R)-N-[(2S)-1-{[(1M,8R,10R,14S,21M)-22-ethyl-4-hydroxy-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-methyl-1-propanoylpyrrolidine-3-carboxamide (non-preferred name) |
| Systematic Name (OpenEye OEToolkits) | n/a |
| Formula | C51 H67 N7 O8 |
| Molecular Weight | 906.12 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCC(=O)N1CCC(C1)C(=O)N(C)C(C(C)C)C(=O)NC1Cc2cc(cc(O)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](Cc5cc(O)cc3c5)NC(=O)[CH](C(C)C)N(C)C(=O)[CH]6CCN(C6)C(=O)CC)c1c7cccnc7[CH](C)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CCC(C1)C(=O)N(C)C(C(C)C)C(=O)NC2Cc3cc(cc(c3)O)-c4ccc5c(c4)c(c(n5CC)c6cccnc6C(C)OC)CC(COC(=O)C7CCCN(C2=O)N7)(C)C |
| Canonical SMILES | CACTVS | 3.385 | CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@@](N4)C(=O)[C@H](Cc5cc(O)cc3c5)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]6CCN(C6)C(=O)CC)c1c7cccnc7[C@H](C)OC |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CC[C@@H](C1)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H]2Cc3cc(cc(c3)O)-c4ccc5c(c4)c(c(n5CC)c6cccnc6[C@H](C)OC)CC(COC(=O)[C@@H]7CCCN(C2=O)N7)(C)C |
| InChI | InChI | 1.06 | InChI=1S/C51H67N7O8/c1-10-43(60)56-21-18-34(28-56)48(62)55(8)45(30(3)4)47(61)53-41-24-32-22-35(25-36(59)23-32)33-16-17-42-38(26-33)39(46(57(42)11-2)37-14-12-19-52-44(37)31(5)65-9)27-51(6,7)29-66-50(64)40-15-13-20-58(54-40)49(41)63/h12,14,16-17,19,22-23,25-26,30-31,34,40-41,45,54,59H,10-11,13,15,18,20-21,24,27-29H2,1-9H3,(H,53,61) |
| InChIKey | InChI | 1.06 | IOEUVNYCYLOKMG-UHFFFAOYSA-N |
