2-[[amino-[4-[5-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]amino]-1-methylpiperidine-4-carboxylic acid

C26H37N5O6 — CID 70051341

About 2-[[amino-[4-[5-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]amino]-1-methylpiperidine-4-carboxylic acid

2-[[amino-[4-[5-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]amino]-1-methylpiperidine-4-carboxylic acid (PubChem CID 70051341) has the molecular formula C26H37N5O6 and a molecular weight of 515.61 g/mol. Its IUPAC name is 2-[[amino-[4-[5-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]amino]-1-methylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[amino-[4-[5-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]amino]-1-methylpiperidine-4-carboxylic acid
• PubChem CID: 70051341
• Molecular Formula: C26H37N5O6
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.27
• IUPAC Name: 2-[[amino-[4-[5-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]amino]-1-methylpiperidine-4-carboxylic acid
• SMILES: CCOC(=O)C1CCN(CC2CN(c3ccc(C(N)=NC4CC(C(=O)O)CCN4C)cc3)C(=O)O2)CC1
• InChI: InChI=1S/C26H37N5O6/c1-3-36-25(34)18-9-12-30(13-10-18)15-21-16-31(26(35)37-21)20-6-4-17(5-7-20)23(27)28-22-14-19(24(32)33)8-11-29(22)2/h4-7,18-19,21-22H,3,8-16H2,1-2H3,(H2,27,28)(H,32,33)
• InChIKey: LGOOWBWGUZPVGJ-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 138.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[4-[5-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]amino]-1-methylpiperidine-4-carboxylic acid?

The IUPAC name of 2-[[amino-[4-[5-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]amino]-1-methylpiperidine-4-carboxylic acid (CID 70051341) is 2-[[amino-[4-[5-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]amino]-1-methylpiperidine-4-carboxylic acid.

What is the SMILES notation for 2-[[amino-[4-[5-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]amino]-1-methylpiperidine-4-carboxylic acid?

The canonical SMILES for 2-[[amino-[4-[5-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]amino]-1-methylpiperidine-4-carboxylic acid is CCOC(=O)C1CCN(CC2CN(c3ccc(C(N)=NC4CC(C(=O)O)CCN4C)cc3)C(=O)O2)CC1.

What is the InChIKey of 2-[[amino-[4-[5-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]amino]-1-methylpiperidine-4-carboxylic acid?

The InChIKey is LGOOWBWGUZPVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O6/c1-3-36-25(34)18-9-12-30(13-10-18)15-21-16-31(26(35)37-21)20-6-4-17(5-7-20)23(27)28-22-14-19(24(32)33)8-11-29(22)2/h4-7,18-19,21-22H,3,8-16H2,1-2H3,(H2,27,28)(H,32,33).

What are the key properties of 2-[[amino-[4-[5-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]amino]-1-methylpiperidine-4-carboxylic acid?

2-[[amino-[4-[5-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]amino]-1-methylpiperidine-4-carboxylic acid has a molecular weight of 515.61 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[amino-[4-[5-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]amino]-1-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 70051341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).