calcium bis((4S)-3-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboximidate)

C40H56CaN6O10 — CID 25210746

About calcium bis((4S)-3-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboximidate)

calcium bis((4S)-3-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboximidate) (PubChem CID 25210746) has the molecular formula C40H56CaN6O10 and a molecular weight of 821.00 g/mol. Its IUPAC name is calcium bis((4S)-3-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboximidate).

Molecular Properties

• Compound Name: calcium bis((4S)-3-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboximidate)
• PubChem CID: 25210746
• Molecular Formula: C40H56CaN6O10
• Molecular Weight: 821.00 g/mol
• Exact Mass: 820.37
• IUPAC Name: calcium bis((4S)-3-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboximidate)
• SMILES: CCCC[C@H](CN(O)C=O)C(=O)N1COC[C@H]1/C([O-])=N/[C@@H](C)c1ccccc1.CCCC[C@H](CN(O)C=O)C(=O)N1COC[C@H]1/C([O-])=N\[C@@H](C)c1ccccc1.[Ca+2]
• InChI: InChI=1S/2C20H29N3O5.Ca/c2*1-3-4-8-17(11-22(27)13-24)20(26)23-14-28-12-18(23)19(25)21-15(2)16-9-6-5-7-10-16;/h2*5-7,9-10,13,15,17-18,27H,3-4,8,11-12,14H2,1-2H3,(H,21,25);/q;;+2/p-2/t2*15-,17+,18-;/m00./s1
• InChIKey: UEAIQQSSQAYFNT-BTTQUENPSA-L
• XLogP: 2.31
• TPSA: 211.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.00
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of calcium bis((4S)-3-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboximidate)?

The IUPAC name of calcium bis((4S)-3-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboximidate) (CID 25210746) is calcium bis((4S)-3-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboximidate).

What is the SMILES notation for calcium bis((4S)-3-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboximidate)?

The canonical SMILES for calcium bis((4S)-3-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboximidate) is CCCC[C@H](CN(O)C=O)C(=O)N1COC[C@H]1/C([O-])=N/[C@@H](C)c1ccccc1.CCCC[C@H](CN(O)C=O)C(=O)N1COC[C@H]1/C([O-])=N\[C@@H](C)c1ccccc1.[Ca+2].

What is the InChIKey of calcium bis((4S)-3-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboximidate)?

The InChIKey is UEAIQQSSQAYFNT-BTTQUENPSA-L. The full InChI is InChI=1S/2C20H29N3O5.Ca/c2*1-3-4-8-17(11-22(27)13-24)20(26)23-14-28-12-18(23)19(25)21-15(2)16-9-6-5-7-10-16;/h2*5-7,9-10,13,15,17-18,27H,3-4,8,11-12,14H2,1-2H3,(H,21,25);/q;;+2/p-2/t2*15-,17+,18-;/m00./s1.

What are the key properties of calcium bis((4S)-3-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboximidate)?

calcium bis((4S)-3-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboximidate) has a molecular weight of 821.00 g/mol, XLogP of 2.31, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for calcium bis((4S)-3-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboximidate) is sourced from PubChem (CID 25210746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).