(E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid

C31H47N3O6 — CID 66923959

About (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid

(E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid (PubChem CID 66923959) has the molecular formula C31H47N3O6 and a molecular weight of 557.73 g/mol. Its IUPAC name is (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid.

Molecular Properties

• Compound Name: (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid
• PubChem CID: 66923959
• Molecular Formula: C31H47N3O6
• Molecular Weight: 557.73 g/mol
• Exact Mass: 557.35
• IUPAC Name: (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid
• SMILES: CCCCC(CC)N(C(N)=O)c1c(C/C=C(\C)CC(CCN2CCCC2)C(=O)O)c(OC)c(C)c2c1C(=O)OC2
• InChI: InChI=1S/C31H47N3O6/c1-6-8-11-23(7-2)34(31(32)38)27-24(28(39-5)21(4)25-19-40-30(37)26(25)27)13-12-20(3)18-22(29(35)36)14-17-33-15-9-10-16-33/h12,22-23H,6-11,13-19H2,1-5H3,(H2,32,38)(H,35,36)/b20-12+
• InChIKey: ZWRRXIUQMNENSX-UDWIEESQSA-N
• XLogP: 5.59
• TPSA: 122.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.73
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid?

The IUPAC name of (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid (CID 66923959) is (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid.

What is the SMILES notation for (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid?

The canonical SMILES for (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid is CCCCC(CC)N(C(N)=O)c1c(C/C=C(\C)CC(CCN2CCCC2)C(=O)O)c(OC)c(C)c2c1C(=O)OC2.

What is the InChIKey of (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid?

The InChIKey is ZWRRXIUQMNENSX-UDWIEESQSA-N. The full InChI is InChI=1S/C31H47N3O6/c1-6-8-11-23(7-2)34(31(32)38)27-24(28(39-5)21(4)25-19-40-30(37)26(25)27)13-12-20(3)18-22(29(35)36)14-17-33-15-9-10-16-33/h12,22-23H,6-11,13-19H2,1-5H3,(H2,32,38)(H,35,36)/b20-12+.

What are the key properties of (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid?

(E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid has a molecular weight of 557.73 g/mol, XLogP of 5.59, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid is sourced from PubChem (CID 66923959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).