methyl 4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl-methylamino]pyridine-3-carbonyl]amino]ethyl]benzoate

C24H23Cl2N3O3 — CID 68877655

About methyl 4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl-methylamino]pyridine-3-carbonyl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl-methylamino]pyridine-3-carbonyl]amino]ethyl]benzoate (PubChem CID 68877655) has the molecular formula C24H23Cl2N3O3 and a molecular weight of 472.37 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl-methylamino]pyridine-3-carbonyl]amino]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl-methylamino]pyridine-3-carbonyl]amino]ethyl]benzoate
• PubChem CID: 68877655
• Molecular Formula: C24H23Cl2N3O3
• Molecular Weight: 472.37 g/mol
• Exact Mass: 471.11
• IUPAC Name: methyl 4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl-methylamino]pyridine-3-carbonyl]amino]ethyl]benzoate
• SMILES: COC(=O)c1ccc([C@H](C)NC(=O)c2cc(Cl)cnc2N(C)Cc2cccc(Cl)c2)cc1
• InChI: InChI=1S/C24H23Cl2N3O3/c1-15(17-7-9-18(10-8-17)24(31)32-3)28-23(30)21-12-20(26)13-27-22(21)29(2)14-16-5-4-6-19(25)11-16/h4-13,15H,14H2,1-3H3,(H,28,30)/t15-/m0/s1
• InChIKey: UEXQDKLGJWYEGD-HNNXBMFYSA-N
• XLogP: 5.30
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.37
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl-methylamino]pyridine-3-carbonyl]amino]ethyl]benzoate?

The IUPAC name of methyl 4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl-methylamino]pyridine-3-carbonyl]amino]ethyl]benzoate (CID 68877655) is methyl 4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl-methylamino]pyridine-3-carbonyl]amino]ethyl]benzoate.

What is the SMILES notation for methyl 4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl-methylamino]pyridine-3-carbonyl]amino]ethyl]benzoate?

The canonical SMILES for methyl 4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl-methylamino]pyridine-3-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)c2cc(Cl)cnc2N(C)Cc2cccc(Cl)c2)cc1.

What is the InChIKey of methyl 4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl-methylamino]pyridine-3-carbonyl]amino]ethyl]benzoate?

The InChIKey is UEXQDKLGJWYEGD-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O3/c1-15(17-7-9-18(10-8-17)24(31)32-3)28-23(30)21-12-20(26)13-27-22(21)29(2)14-16-5-4-6-19(25)11-16/h4-13,15H,14H2,1-3H3,(H,28,30)/t15-/m0/s1.

What are the key properties of methyl 4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl-methylamino]pyridine-3-carbonyl]amino]ethyl]benzoate?

methyl 4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl-methylamino]pyridine-3-carbonyl]amino]ethyl]benzoate has a molecular weight of 472.37 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl-methylamino]pyridine-3-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 68877655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).