2-[3-(3-chlorophenyl)-5-methyl-2-oxo-4-[3-oxo-3-(pyridin-3-ylmethylamino)propanoyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide;3-oxo-3-(pyridin-3-ylmethylamino)propanoic acid

C43H44ClN7O7 — CID 69107371

About 2-[3-(3-chlorophenyl)-5-methyl-2-oxo-4-[3-oxo-3-(pyridin-3-ylmethylamino)propanoyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide;3-oxo-3-(pyridin-3-ylmethylamino)propanoic acid

2-[3-(3-chlorophenyl)-5-methyl-2-oxo-4-[3-oxo-3-(pyridin-3-ylmethylamino)propanoyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide;3-oxo-3-(pyridin-3-ylmethylamino)propanoic acid (PubChem CID 69107371) has the molecular formula C43H44ClN7O7 and a molecular weight of 806.32 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)-5-methyl-2-oxo-4-[3-oxo-3-(pyridin-3-ylmethylamino)propanoyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide;3-oxo-3-(pyridin-3-ylmethylamino)propanoic acid.

Molecular Properties

• Compound Name: 2-[3-(3-chlorophenyl)-5-methyl-2-oxo-4-[3-oxo-3-(pyridin-3-ylmethylamino)propanoyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide;3-oxo-3-(pyridin-3-ylmethylamino)propanoic acid
• PubChem CID: 69107371
• Molecular Formula: C43H44ClN7O7
• Molecular Weight: 806.32 g/mol
• Exact Mass: 805.30
• IUPAC Name: 2-[3-(3-chlorophenyl)-5-methyl-2-oxo-4-[3-oxo-3-(pyridin-3-ylmethylamino)propanoyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide;3-oxo-3-(pyridin-3-ylmethylamino)propanoic acid
• SMILES: CC1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)C(c2cccc(Cl)c2)N1C(=O)CC(=O)NCc1cccnc1.O=C(O)CC(=O)NCc1cccnc1
• InChI: InChI=1S/C34H34ClN5O4.C9H10N2O3/c1-22-14-16-39(29(33(36)43)18-25-10-4-9-24-8-2-3-13-28(24)25)34(44)32(26-11-5-12-27(35)17-26)40(22)31(42)19-30(41)38-21-23-7-6-15-37-20-23;12-8(4-9(13)14)11-6-7-2-1-3-10-5-7/h2-13,15,17,20,22,29,32H,14,16,18-19,21H2,1H3,(H2,36,43)(H,38,41);1-3,5H,4,6H2,(H,11,12)(H,13,14)
• InChIKey: MMINLYFNOPIOML-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 204.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	806.32
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenyl)-5-methyl-2-oxo-4-[3-oxo-3-(pyridin-3-ylmethylamino)propanoyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide;3-oxo-3-(pyridin-3-ylmethylamino)propanoic acid?

The IUPAC name of 2-[3-(3-chlorophenyl)-5-methyl-2-oxo-4-[3-oxo-3-(pyridin-3-ylmethylamino)propanoyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide;3-oxo-3-(pyridin-3-ylmethylamino)propanoic acid (CID 69107371) is 2-[3-(3-chlorophenyl)-5-methyl-2-oxo-4-[3-oxo-3-(pyridin-3-ylmethylamino)propanoyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide;3-oxo-3-(pyridin-3-ylmethylamino)propanoic acid.

What is the SMILES notation for 2-[3-(3-chlorophenyl)-5-methyl-2-oxo-4-[3-oxo-3-(pyridin-3-ylmethylamino)propanoyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide;3-oxo-3-(pyridin-3-ylmethylamino)propanoic acid?

The canonical SMILES for 2-[3-(3-chlorophenyl)-5-methyl-2-oxo-4-[3-oxo-3-(pyridin-3-ylmethylamino)propanoyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide;3-oxo-3-(pyridin-3-ylmethylamino)propanoic acid is CC1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)C(c2cccc(Cl)c2)N1C(=O)CC(=O)NCc1cccnc1.O=C(O)CC(=O)NCc1cccnc1.

What is the InChIKey of 2-[3-(3-chlorophenyl)-5-methyl-2-oxo-4-[3-oxo-3-(pyridin-3-ylmethylamino)propanoyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide;3-oxo-3-(pyridin-3-ylmethylamino)propanoic acid?

The InChIKey is MMINLYFNOPIOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClN5O4.C9H10N2O3/c1-22-14-16-39(29(33(36)43)18-25-10-4-9-24-8-2-3-13-28(24)25)34(44)32(26-11-5-12-27(35)17-26)40(22)31(42)19-30(41)38-21-23-7-6-15-37-20-23;12-8(4-9(13)14)11-6-7-2-1-3-10-5-7/h2-13,15,17,20,22,29,32H,14,16,18-19,21H2,1H3,(H2,36,43)(H,38,41);1-3,5H,4,6H2,(H,11,12)(H,13,14).

What are the key properties of 2-[3-(3-chlorophenyl)-5-methyl-2-oxo-4-[3-oxo-3-(pyridin-3-ylmethylamino)propanoyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide;3-oxo-3-(pyridin-3-ylmethylamino)propanoic acid?

2-[3-(3-chlorophenyl)-5-methyl-2-oxo-4-[3-oxo-3-(pyridin-3-ylmethylamino)propanoyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide;3-oxo-3-(pyridin-3-ylmethylamino)propanoic acid has a molecular weight of 806.32 g/mol, XLogP of 4.35, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-chlorophenyl)-5-methyl-2-oxo-4-[3-oxo-3-(pyridin-3-ylmethylamino)propanoyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide;3-oxo-3-(pyridin-3-ylmethylamino)propanoic acid is sourced from PubChem (CID 69107371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).