A1AOM
1-acetyl-N-[(2S)-1-{[(1M,8S,10R,14S,20S)-22-cyano-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,20,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,21,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methylazetidine-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 | 103 |
| Chiral Atom Count | 4 |
| Bond Count | 108 |
| Aromatic Bond Count | 16 |
Chemical Component Summary | |
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| Name | 1-acetyl-N-[(2S)-1-{[(1M,8S,10R,14S,20S)-22-cyano-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,20,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,21,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methylazetidine-3-carboxamide (non-preferred name) |
| Systematic Name (OpenEye OEToolkits) | n/a |
| Formula | C40 H49 N7 O7 |
| Molecular Weight | 739.86 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(=O)N1CC(C1)C(=O)N(C)C(C(C)C)C(=O)NC1Cc2cc(cc(O)c2)c2ccc3c(c2)n(cc3C#N)CC(C)(C)COC(=O)C2CCCN(N2)C1=O |
| SMILES | CACTVS | 3.385 | CC(C)[CH](N(C)C(=O)C1CN(C1)C(C)=O)C(=O)N[CH]2Cc3cc(O)cc(c3)c4ccc5c(cn(CC(C)(C)COC(=O)[CH]6CCC[N](N6)C2=O)c5c4)C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(C(=O)NC1Cc2cc(cc(c2)O)-c3ccc4c(c3)n(cc4C#N)CC(COC(=O)C5CCCN(C1=O)N5)(C)C)N(C)C(=O)C6CN(C6)C(=O)C |
| Canonical SMILES | CACTVS | 3.385 | CC(C)[C@H](N(C)C(=O)C1CN(C1)C(C)=O)C(=O)N[C@H]2Cc3cc(O)cc(c3)c4ccc5c(cn(CC(C)(C)COC(=O)[C@@H]6CCC[N@@](N6)C2=O)c5c4)C#N |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)[C@@H](C(=O)N[C@H]1Cc2cc(cc(c2)O)-c3ccc4c(c3)n(cc4C#N)CC(COC(=O)[C@@H]5CCCN(C1=O)N5)(C)C)N(C)C(=O)C6CN(C6)C(=O)C |
| InChI | InChI | 1.06 | InChI=1S/C40H49N7O7/c1-23(2)35(44(6)37(51)29-19-45(20-29)24(3)48)36(50)42-33-14-25-12-27(15-30(49)13-25)26-9-10-31-28(17-41)18-46(34(31)16-26)21-40(4,5)22-54-39(53)32-8-7-11-47(43-32)38(33)52/h9-10,12-13,15-16,18,23,29,32-33,35,43,49H,7-8,11,14,19-22H2,1-6H3,(H,42,50)/t32-,33-,35-/m0/s1 |
| InChIKey | InChI | 1.06 | LNRTUKFXJCYMFI-BVPJJHLOSA-N |
