ethyl 2-[4-[[3-[4-[N'-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate

C25H29N5O7 — CID 70051457

About ethyl 2-[4-[[3-[4-[N'-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate

ethyl 2-[4-[[3-[4-[N'-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate (PubChem CID 70051457) has the molecular formula C25H29N5O7 and a molecular weight of 511.54 g/mol. Its IUPAC name is ethyl 2-[4-[[3-[4-[N'-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[3-[4-[N'-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate
• PubChem CID: 70051457
• Molecular Formula: C25H29N5O7
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.21
• IUPAC Name: ethyl 2-[4-[[3-[4-[N'-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate
• SMILES: CCOC(=O)C(C)N1CCN(CC2CN(c3ccc(/C(N)=N/C(=O)c4ccco4)cc3)C(=O)O2)CC1=O
• InChI: InChI=1S/C25H29N5O7/c1-3-35-24(33)16(2)29-11-10-28(15-21(29)31)13-19-14-30(25(34)37-19)18-8-6-17(7-9-18)22(26)27-23(32)20-5-4-12-36-20/h4-9,12,16,19H,3,10-11,13-15H2,1-2H3,(H2,26,27,32)
• InChIKey: WWQCRBNQZDRIBV-UHFFFAOYSA-N
• XLogP: 1.25
• TPSA: 147.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	1
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 ethyl 2-[4-[[3-[4-[N'-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate?

The IUPAC name of ethyl 2-[4-[[3-[4-[N'-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate (CID 70051457) is ethyl 2-[4-[[3-[4-[N'-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate.

What is the SMILES notation for ethyl 2-[4-[[3-[4-[N'-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate?

The canonical SMILES for ethyl 2-[4-[[3-[4-[N'-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate is CCOC(=O)C(C)N1CCN(CC2CN(c3ccc(/C(N)=N/C(=O)c4ccco4)cc3)C(=O)O2)CC1=O.

What is the InChIKey of ethyl 2-[4-[[3-[4-[N'-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate?

The InChIKey is WWQCRBNQZDRIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O7/c1-3-35-24(33)16(2)29-11-10-28(15-21(29)31)13-19-14-30(25(34)37-19)18-8-6-17(7-9-18)22(26)27-23(32)20-5-4-12-36-20/h4-9,12,16,19H,3,10-11,13-15H2,1-2H3,(H2,26,27,32).

What are the key properties of ethyl 2-[4-[[3-[4-[N'-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate?

ethyl 2-[4-[[3-[4-[N'-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate has a molecular weight of 511.54 g/mol, XLogP of 1.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[3-[4-[N'-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate is sourced from PubChem (CID 70051457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).