4-[3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]benzoic acid

C31H34N4O6 — CID 59049401

About 4-[3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]benzoic acid

4-[3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]benzoic acid (PubChem CID 59049401) has the molecular formula C31H34N4O6 and a molecular weight of 558.64 g/mol. Its IUPAC name is 4-[3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]benzoic acid
• PubChem CID: 59049401
• Molecular Formula: C31H34N4O6
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.25
• IUPAC Name: 4-[3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]benzoic acid
• SMILES: Cc1cc2cc(NC(=CC(=O)c3ccc(C(=O)O)cc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
• InChI: InChI=1S/C31H34N4O6/c1-20-16-23-17-24(11-12-27(23)41-20)32-28(18-26(36)21-7-9-22(10-8-21)31(39)40)33-25-6-2-3-15-35(30(25)38)19-29(37)34-13-4-5-14-34/h7-12,16-18,25,32-33H,2-6,13-15,19H2,1H3,(H,39,40)/t25-/m0/s1
• InChIKey: DLESSMWZSYABLF-VWLOTQADSA-N
• XLogP: 4.17
• TPSA: 132.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]benzoic acid?

The IUPAC name of 4-[3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]benzoic acid (CID 59049401) is 4-[3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]benzoic acid.

What is the SMILES notation for 4-[3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]benzoic acid?

The canonical SMILES for 4-[3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]benzoic acid is Cc1cc2cc(NC(=CC(=O)c3ccc(C(=O)O)cc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1.

What is the InChIKey of 4-[3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]benzoic acid?

The InChIKey is DLESSMWZSYABLF-VWLOTQADSA-N. The full InChI is InChI=1S/C31H34N4O6/c1-20-16-23-17-24(11-12-27(23)41-20)32-28(18-26(36)21-7-9-22(10-8-21)31(39)40)33-25-6-2-3-15-35(30(25)38)19-29(37)34-13-4-5-14-34/h7-12,16-18,25,32-33H,2-6,13-15,19H2,1H3,(H,39,40)/t25-/m0/s1.

What are the key properties of 4-[3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]benzoic acid?

4-[3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]benzoic acid has a molecular weight of 558.64 g/mol, XLogP of 4.17, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 59049401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).