A1AU6
N-[(2S)-3-hydroxy-1-{[(4S)-1-hydroxy-2-(hydroxymethyl)-6-methyl-3-oxoheptan-4-yl]amino}-1-oxopropan-2-yl]butanamide
| Created: | 2024-06-14 |
| Last modified: | 2025-04-30 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 54 |
| Chiral Atom Count | 2 |
| Bond Count | 53 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | N-[(2S)-3-hydroxy-1-{[(4S)-1-hydroxy-2-(hydroxymethyl)-6-methyl-3-oxoheptan-4-yl]amino}-1-oxopropan-2-yl]butanamide |
| Systematic Name (OpenEye OEToolkits) | ~{N}-[(2~{S})-1-[[(4~{S})-2-(hydroxymethyl)-6-methyl-1-oxidanyl-3-oxidanylidene-heptan-4-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]butanamide |
| Formula | C16 H30 N2 O6 |
| Molecular Weight | 346.419 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(CC(C)C)C(=O)C(CO)CO)C(NC(=O)CCC)CO |
| SMILES | CACTVS | 3.385 | CCCC(=O)N[CH](CO)C(=O)N[CH](CC(C)C)C(=O)C(CO)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCC(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)C(CO)CO |
| Canonical SMILES | CACTVS | 3.385 | CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)C(CO)CO |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)C(CO)CO |
| InChI | InChI | 1.06 | InChI=1S/C16H30N2O6/c1-4-5-14(22)17-13(9-21)16(24)18-12(6-10(2)3)15(23)11(7-19)8-20/h10-13,19-21H,4-9H2,1-3H3,(H,17,22)(H,18,24)/t12-,13-/m0/s1 |
| InChIKey | InChI | 1.06 | BLSDXMAVUOSXGC-STQMWFEESA-N |
