A1BCY
N-[(2S)-3-cyclopropyl-1-{[(1Z,2S)-1-imino-4-(methanesulfonyl)butan-2-yl]amino}-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
| Created: | 2024-10-07 |
| Last modified: | 2025-04-30 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 59 |
| Chiral Atom Count | 2 |
| Bond Count | 61 |
| Aromatic Bond Count | 10 |
Chemical Component Summary | |
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| Name | N-[(2S)-3-cyclopropyl-1-{[(1Z,2S)-1-imino-4-(methanesulfonyl)butan-2-yl]amino}-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide |
| Systematic Name (OpenEye OEToolkits) | ~{N}-[(2~{S})-1-[[(2~{S})-1-azanylidene-4-methylsulfonyl-butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-4-methoxy-1~{H}-indole-2-carboxamide |
| Formula | C21 H28 N4 O5 S |
| Molecular Weight | 448.536 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CS(=O)(=O)CCC(C=N)NC(=O)C(CC1CC1)NC(=O)c1cc2c(cccc2OC)[NH]1 |
| SMILES | CACTVS | 3.385 | COc1cccc2[nH]c(cc12)C(=O)N[CH](CC3CC3)C(=O)N[CH](CC[S](C)(=O)=O)C=N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | COc1cccc2c1cc([nH]2)C(=O)NC(CC3CC3)C(=O)NC(CCS(=O)(=O)C)C=N |
| Canonical SMILES | CACTVS | 3.385 | COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](CC[S](C)(=O)=O)C=N |
| Canonical SMILES | OpenEye OEToolkits | 3.1.0.0 | COc1cccc2c1cc([nH]2)C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](CCS(=O)(=O)C)C=N |
| InChI | InChI | 1.06 | InChI=1S/C21H28N4O5S/c1-30-19-5-3-4-16-15(19)11-18(24-16)21(27)25-17(10-13-6-7-13)20(26)23-14(12-22)8-9-31(2,28)29/h3-5,11-14,17,22,24H,6-10H2,1-2H3,(H,23,26)(H,25,27)/b22-12+/t14-,17-/m0/s1 |
| InChIKey | InChI | 1.06 | ULZDIEQSFFSWTK-RWPQHDDLSA-N |
