3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(but-3-enylcarbamoyl)pyridine-2-carboxylic acid

C33H32N4O5S — CID 176920489

About 3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(but-3-enylcarbamoyl)pyridine-2-carboxylic acid

3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(but-3-enylcarbamoyl)pyridine-2-carboxylic acid (PubChem CID 176920489) has the molecular formula C33H32N4O5S and a molecular weight of 596.71 g/mol. Its IUPAC name is 3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(but-3-enylcarbamoyl)pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(but-3-enylcarbamoyl)pyridine-2-carboxylic acid
• PubChem CID: 176920489
• Molecular Formula: C33H32N4O5S
• Molecular Weight: 596.71 g/mol
• Exact Mass: 596.21
• IUPAC Name: 3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(but-3-enylcarbamoyl)pyridine-2-carboxylic acid
• SMILES: C=CCCNC(=O)c1ccc(-c2cc3c(cc2C(=O)Nc2c(C)cc(CN)cc2C)-c2sccc2CCO3)c(C(=O)O)n1
• InChI: InChI=1S/C33H32N4O5S/c1-4-5-10-35-32(39)26-7-6-22(29(36-26)33(40)41)23-16-27-25(30-21(8-11-42-27)9-12-43-30)15-24(23)31(38)37-28-18(2)13-20(17-34)14-19(28)3/h4,6-7,9,12-16H,1,5,8,10-11,17,34H2,2-3H3,(H,35,39)(H,37,38)(H,40,41)
• InChIKey: NDRJZSFRRYLIRF-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 143.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.71
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(but-3-enylcarbamoyl)pyridine-2-carboxylic acid?

The IUPAC name of 3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(but-3-enylcarbamoyl)pyridine-2-carboxylic acid (CID 176920489) is 3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(but-3-enylcarbamoyl)pyridine-2-carboxylic acid.

What is the SMILES notation for 3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(but-3-enylcarbamoyl)pyridine-2-carboxylic acid?

The canonical SMILES for 3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(but-3-enylcarbamoyl)pyridine-2-carboxylic acid is C=CCCNC(=O)c1ccc(-c2cc3c(cc2C(=O)Nc2c(C)cc(CN)cc2C)-c2sccc2CCO3)c(C(=O)O)n1.

What is the InChIKey of 3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(but-3-enylcarbamoyl)pyridine-2-carboxylic acid?

The InChIKey is NDRJZSFRRYLIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O5S/c1-4-5-10-35-32(39)26-7-6-22(29(36-26)33(40)41)23-16-27-25(30-21(8-11-42-27)9-12-43-30)15-24(23)31(38)37-28-18(2)13-20(17-34)14-19(28)3/h4,6-7,9,12-16H,1,5,8,10-11,17,34H2,2-3H3,(H,35,39)(H,37,38)(H,40,41).

What are the key properties of 3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(but-3-enylcarbamoyl)pyridine-2-carboxylic acid?

3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(but-3-enylcarbamoyl)pyridine-2-carboxylic acid has a molecular weight of 596.71 g/mol, XLogP of 5.74, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(but-3-enylcarbamoyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 176920489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).