3-[4-cyano-4-[[3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoyl]amino]butyl]benzoic acid

C30H29N3O5 — CID 23533854

About 3-[4-cyano-4-[[3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoyl]amino]butyl]benzoic acid

3-[4-cyano-4-[[3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoyl]amino]butyl]benzoic acid (PubChem CID 23533854) has the molecular formula C30H29N3O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is 3-[4-cyano-4-[[3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoyl]amino]butyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[4-cyano-4-[[3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoyl]amino]butyl]benzoic acid
• PubChem CID: 23533854
• Molecular Formula: C30H29N3O5
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.21
• IUPAC Name: 3-[4-cyano-4-[[3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoyl]amino]butyl]benzoic acid
• SMILES: Cc1cccc(CC(Nc2ccc3c(c2)C(=O)OC3)C(=O)NC(C#N)CCCc2cccc(C(=O)O)c2)c1
• InChI: InChI=1S/C30H29N3O5/c1-19-5-2-8-21(13-19)15-27(32-24-12-11-23-18-38-30(37)26(23)16-24)28(34)33-25(17-31)10-4-7-20-6-3-9-22(14-20)29(35)36/h2-3,5-6,8-9,11-14,16,25,27,32H,4,7,10,15,18H2,1H3,(H,33,34)(H,35,36)
• InChIKey: BZSSMYOPRXENNC-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 128.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyano-4-[[3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoyl]amino]butyl]benzoic acid?

The IUPAC name of 3-[4-cyano-4-[[3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoyl]amino]butyl]benzoic acid (CID 23533854) is 3-[4-cyano-4-[[3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoyl]amino]butyl]benzoic acid.

What is the SMILES notation for 3-[4-cyano-4-[[3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoyl]amino]butyl]benzoic acid?

The canonical SMILES for 3-[4-cyano-4-[[3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoyl]amino]butyl]benzoic acid is Cc1cccc(CC(Nc2ccc3c(c2)C(=O)OC3)C(=O)NC(C#N)CCCc2cccc(C(=O)O)c2)c1.

What is the InChIKey of 3-[4-cyano-4-[[3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoyl]amino]butyl]benzoic acid?

The InChIKey is BZSSMYOPRXENNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O5/c1-19-5-2-8-21(13-19)15-27(32-24-12-11-23-18-38-30(37)26(23)16-24)28(34)33-25(17-31)10-4-7-20-6-3-9-22(14-20)29(35)36/h2-3,5-6,8-9,11-14,16,25,27,32H,4,7,10,15,18H2,1H3,(H,33,34)(H,35,36).

What are the key properties of 3-[4-cyano-4-[[3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoyl]amino]butyl]benzoic acid?

3-[4-cyano-4-[[3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoyl]amino]butyl]benzoic acid has a molecular weight of 511.58 g/mol, XLogP of 4.42, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-cyano-4-[[3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoyl]amino]butyl]benzoic acid is sourced from PubChem (CID 23533854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).