[2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-methoxyanilino]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate

C₂₆H₂₇Cl₂N₅O₆ — CID 155782146

About [2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-methoxyanilino]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate

[2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-methoxyanilino]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (PubChem CID 155782146) has the molecular formula C₂₆H₂₇Cl₂N₅O₆ and a molecular weight of 576.44 g/mol. Its IUPAC name is [2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-methoxyanilino]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.

Molecular Properties

• Compound Name: [2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-methoxyanilino]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
• PubChem CID: 155782146
• Molecular Formula: C₂₆H₂₇Cl₂N₅O₆
• Molecular Weight: 576.44 g/mol
• Exact Mass: 575.13
• IUPAC Name: [2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-methoxyanilino]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
• SMILES: CNCC(=O)OCc1cccnc1N(C)C(=O)OCNc1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OC
• InChI: InChI=1S/C26H27Cl2N5O6/c1-29-13-23(34)38-14-17-5-4-10-30-24(17)33(2)26(36)39-15-31-21-11-16(6-9-22(21)37-3)25(35)32-18-7-8-19(27)20(28)12-18/h4-12,29,31H,13-15H2,1-3H3,(H,32,35)
• InChIKey: QRAQDFRBGIMUFE-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 131.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.44
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-methoxyanilino]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?

The IUPAC name of [2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-methoxyanilino]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (CID 155782146) is [2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-methoxyanilino]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.

What is the SMILES notation for [2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-methoxyanilino]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?

The canonical SMILES for [2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-methoxyanilino]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is CNCC(=O)OCc1cccnc1N(C)C(=O)OCNc1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OC.

What is the InChIKey of [2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-methoxyanilino]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?

The InChIKey is QRAQDFRBGIMUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N5O6/c1-29-13-23(34)38-14-17-5-4-10-30-24(17)33(2)26(36)39-15-31-21-11-16(6-9-22(21)37-3)25(35)32-18-7-8-19(27)20(28)12-18/h4-12,29,31H,13-15H2,1-3H3,(H,32,35).

What are the key properties of [2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-methoxyanilino]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?

[2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-methoxyanilino]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate has a molecular weight of 576.44 g/mol, XLogP of 4.55, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-methoxyanilino]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is sourced from PubChem (CID 155782146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155782146 — identifiers, structure, computed properties (public domain)

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