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

C27H38N6O7 — CID 70053331

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

2-[[amino-[4-[5-[[4-(3-ethoxy-3-oxopropyl)-3-oxopiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]amino]-1-methylpiperidine-4-carboxylic acid (PubChem CID 70053331) has the molecular formula C27H38N6O7 and a molecular weight of 558.64 g/mol. Its IUPAC name is 2-[[amino-[4-[5-[[4-(3-ethoxy-3-oxopropyl)-3-oxopiperazin-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-(3-ethoxy-3-oxopropyl)-3-oxopiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]amino]-1-methylpiperidine-4-carboxylic acid
• PubChem CID: 70053331
• Molecular Formula: C27H38N6O7
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.28
• IUPAC Name: 2-[[amino-[4-[5-[[4-(3-ethoxy-3-oxopropyl)-3-oxopiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]amino]-1-methylpiperidine-4-carboxylic acid
• SMILES: CCOC(=O)CCN1CCN(CC2CN(c3ccc(C(N)=NC4CC(C(=O)O)CCN4C)cc3)C(=O)O2)CC1=O
• InChI: InChI=1S/C27H38N6O7/c1-3-39-24(35)9-11-32-13-12-31(17-23(32)34)15-21-16-33(27(38)40-21)20-6-4-18(5-7-20)25(28)29-22-14-19(26(36)37)8-10-30(22)2/h4-7,19,21-22H,3,8-17H2,1-2H3,(H2,28,29)(H,36,37)
• InChIKey: NASZDTDWYRCOKL-UHFFFAOYSA-N
• XLogP: 0.57
• TPSA: 158.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(3-ethoxy-3-oxopropyl)-3-oxopiperazin-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-(3-ethoxy-3-oxopropyl)-3-oxopiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]amino]-1-methylpiperidine-4-carboxylic acid (CID 70053331) is 2-[[amino-[4-[5-[[4-(3-ethoxy-3-oxopropyl)-3-oxopiperazin-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-(3-ethoxy-3-oxopropyl)-3-oxopiperazin-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-(3-ethoxy-3-oxopropyl)-3-oxopiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]amino]-1-methylpiperidine-4-carboxylic acid is CCOC(=O)CCN1CCN(CC2CN(c3ccc(C(N)=NC4CC(C(=O)O)CCN4C)cc3)C(=O)O2)CC1=O.

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

The InChIKey is NASZDTDWYRCOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O7/c1-3-39-24(35)9-11-32-13-12-31(17-23(32)34)15-21-16-33(27(38)40-21)20-6-4-18(5-7-20)25(28)29-22-14-19(26(36)37)8-10-30(22)2/h4-7,19,21-22H,3,8-17H2,1-2H3,(H2,28,29)(H,36,37).

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

2-[[amino-[4-[5-[[4-(3-ethoxy-3-oxopropyl)-3-oxopiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]amino]-1-methylpiperidine-4-carboxylic acid has a molecular weight of 558.64 g/mol, XLogP of 0.57, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[amino-[4-[5-[[4-(3-ethoxy-3-oxopropyl)-3-oxopiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]amino]-1-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 70053331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).