[2-(4-carbamimidoyl-3-chloroanilino)-2-oxo-1-[3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate

C25H26ClN5O7 — CID 76717235

About [2-(4-carbamimidoyl-3-chloroanilino)-2-oxo-1-[3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate

[2-(4-carbamimidoyl-3-chloroanilino)-2-oxo-1-[3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate (PubChem CID 76717235) has the molecular formula C25H26ClN5O7 and a molecular weight of 543.96 g/mol. Its IUPAC name is [2-(4-carbamimidoyl-3-chloroanilino)-2-oxo-1-[3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate.

Molecular Properties

• Compound Name: [2-(4-carbamimidoyl-3-chloroanilino)-2-oxo-1-[3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate
• PubChem CID: 76717235
• Molecular Formula: C25H26ClN5O7
• Molecular Weight: 543.96 g/mol
• Exact Mass: 543.15
• IUPAC Name: [2-(4-carbamimidoyl-3-chloroanilino)-2-oxo-1-[3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)C(OC(C)=O)C2OCCN(c3cccc(N4CCOCC4=O)c3)C2=O)cc1Cl
• InChI: InChI=1S/C25H26ClN5O7/c1-14(32)38-21(24(34)29-15-5-6-18(23(27)28)19(26)11-15)22-25(35)31(8-10-37-22)17-4-2-3-16(12-17)30-7-9-36-13-20(30)33/h2-6,11-12,21-22H,7-10,13H2,1H3,(H3,27,28)(H,29,34)
• InChIKey: XVHBCVVKWIWNPN-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 164.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.96
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	3
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-(4-carbamimidoyl-3-chloroanilino)-2-oxo-1-[3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate?

The IUPAC name of [2-(4-carbamimidoyl-3-chloroanilino)-2-oxo-1-[3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate (CID 76717235) is [2-(4-carbamimidoyl-3-chloroanilino)-2-oxo-1-[3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate.

What is the SMILES notation for [2-(4-carbamimidoyl-3-chloroanilino)-2-oxo-1-[3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate?

The canonical SMILES for [2-(4-carbamimidoyl-3-chloroanilino)-2-oxo-1-[3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate is [H]/N=C(\N)c1ccc(NC(=O)C(OC(C)=O)C2OCCN(c3cccc(N4CCOCC4=O)c3)C2=O)cc1Cl.

What is the InChIKey of [2-(4-carbamimidoyl-3-chloroanilino)-2-oxo-1-[3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate?

The InChIKey is XVHBCVVKWIWNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O7/c1-14(32)38-21(24(34)29-15-5-6-18(23(27)28)19(26)11-15)22-25(35)31(8-10-37-22)17-4-2-3-16(12-17)30-7-9-36-13-20(30)33/h2-6,11-12,21-22H,7-10,13H2,1H3,(H3,27,28)(H,29,34).

What are the key properties of [2-(4-carbamimidoyl-3-chloroanilino)-2-oxo-1-[3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate?

[2-(4-carbamimidoyl-3-chloroanilino)-2-oxo-1-[3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate has a molecular weight of 543.96 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-carbamimidoyl-3-chloroanilino)-2-oxo-1-[3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate is sourced from PubChem (CID 76717235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).