5-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]propyl]-2-methoxybenzoic acid

C25H28ClN3O7 — CID 66935253

About 5-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]propyl]-2-methoxybenzoic acid

5-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]propyl]-2-methoxybenzoic acid (PubChem CID 66935253) has the molecular formula C25H28ClN3O7 and a molecular weight of 517.97 g/mol. Its IUPAC name is 5-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]propyl]-2-methoxybenzoic acid.

Molecular Properties

• Compound Name: 5-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]propyl]-2-methoxybenzoic acid
• PubChem CID: 66935253
• Molecular Formula: C25H28ClN3O7
• Molecular Weight: 517.97 g/mol
• Exact Mass: 517.16
• IUPAC Name: 5-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]propyl]-2-methoxybenzoic acid
• SMILES: CCC(NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)c1ccc(OC)c(C(=O)O)c1
• InChI: InChI=1S/C25H28ClN3O7/c1-4-19(14-5-7-21(36-3)18(11-14)24(32)33)28-25(34)29-13-22(30)27-12-16(23(29)31)9-15-10-17(26)6-8-20(15)35-2/h5-8,10-11,16,19H,4,9,12-13H2,1-3H3,(H,27,30)(H,28,34)(H,32,33)
• InChIKey: XIRDVFOJHVPRMH-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.97
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]propyl]-2-methoxybenzoic acid?

The IUPAC name of 5-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]propyl]-2-methoxybenzoic acid (CID 66935253) is 5-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]propyl]-2-methoxybenzoic acid.

What is the SMILES notation for 5-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]propyl]-2-methoxybenzoic acid?

The canonical SMILES for 5-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]propyl]-2-methoxybenzoic acid is CCC(NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)c1ccc(OC)c(C(=O)O)c1.

What is the InChIKey of 5-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]propyl]-2-methoxybenzoic acid?

The InChIKey is XIRDVFOJHVPRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O7/c1-4-19(14-5-7-21(36-3)18(11-14)24(32)33)28-25(34)29-13-22(30)27-12-16(23(29)31)9-15-10-17(26)6-8-20(15)35-2/h5-8,10-11,16,19H,4,9,12-13H2,1-3H3,(H,27,30)(H,28,34)(H,32,33).

What are the key properties of 5-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]propyl]-2-methoxybenzoic acid?

5-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]propyl]-2-methoxybenzoic acid has a molecular weight of 517.97 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]propyl]-2-methoxybenzoic acid is sourced from PubChem (CID 66935253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).