ethyl 3-[[2-[(6-chloro-5-nitropyridine-3-carbonyl)amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate

C19H17Cl3N4O7 — CID 20619325

About ethyl 3-[[2-[(6-chloro-5-nitropyridine-3-carbonyl)amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate

ethyl 3-[[2-[(6-chloro-5-nitropyridine-3-carbonyl)amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate (PubChem CID 20619325) has the molecular formula C19H17Cl3N4O7 and a molecular weight of 519.73 g/mol. Its IUPAC name is ethyl 3-[[2-[(6-chloro-5-nitropyridine-3-carbonyl)amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[(6-chloro-5-nitropyridine-3-carbonyl)amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate
• PubChem CID: 20619325
• Molecular Formula: C19H17Cl3N4O7
• Molecular Weight: 519.73 g/mol
• Exact Mass: 518.02
• IUPAC Name: ethyl 3-[[2-[(6-chloro-5-nitropyridine-3-carbonyl)amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate
• SMILES: CCOC(=O)CC(NC(=O)CNC(=O)c1cnc(Cl)c([N+](=O)[O-])c1)c1cc(Cl)cc(Cl)c1O
• InChI: InChI=1S/C19H17Cl3N4O7/c1-2-33-16(28)6-13(11-4-10(20)5-12(21)17(11)29)25-15(27)8-24-19(30)9-3-14(26(31)32)18(22)23-7-9/h3-5,7,13,29H,2,6,8H2,1H3,(H,24,30)(H,25,27)
• InChIKey: JVVRUVISRAXMHY-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 160.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.73
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(6-chloro-5-nitropyridine-3-carbonyl)amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate?

The IUPAC name of ethyl 3-[[2-[(6-chloro-5-nitropyridine-3-carbonyl)amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate (CID 20619325) is ethyl 3-[[2-[(6-chloro-5-nitropyridine-3-carbonyl)amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate.

What is the SMILES notation for ethyl 3-[[2-[(6-chloro-5-nitropyridine-3-carbonyl)amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate?

The canonical SMILES for ethyl 3-[[2-[(6-chloro-5-nitropyridine-3-carbonyl)amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate is CCOC(=O)CC(NC(=O)CNC(=O)c1cnc(Cl)c([N+](=O)[O-])c1)c1cc(Cl)cc(Cl)c1O.

What is the InChIKey of ethyl 3-[[2-[(6-chloro-5-nitropyridine-3-carbonyl)amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate?

The InChIKey is JVVRUVISRAXMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N4O7/c1-2-33-16(28)6-13(11-4-10(20)5-12(21)17(11)29)25-15(27)8-24-19(30)9-3-14(26(31)32)18(22)23-7-9/h3-5,7,13,29H,2,6,8H2,1H3,(H,24,30)(H,25,27).

What are the key properties of ethyl 3-[[2-[(6-chloro-5-nitropyridine-3-carbonyl)amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate?

ethyl 3-[[2-[(6-chloro-5-nitropyridine-3-carbonyl)amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate has a molecular weight of 519.73 g/mol, XLogP of 3.20, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[(6-chloro-5-nitropyridine-3-carbonyl)amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate is sourced from PubChem (CID 20619325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).