1-[2-[[1-[2-(2-nitrooxyethylsulfanyl)ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3-dihydroindole-2-carboxylic acid

C26H31N3O8S — CID 11168771

About 1-[2-[[1-[2-(2-nitrooxyethylsulfanyl)ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3-dihydroindole-2-carboxylic acid

1-[2-[[1-[2-(2-nitrooxyethylsulfanyl)ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 11168771) has the molecular formula C26H31N3O8S and a molecular weight of 545.61 g/mol. Its IUPAC name is 1-[2-[[1-[2-(2-nitrooxyethylsulfanyl)ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[1-[2-(2-nitrooxyethylsulfanyl)ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3-dihydroindole-2-carboxylic acid
• PubChem CID: 11168771
• Molecular Formula: C26H31N3O8S
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.18
• IUPAC Name: 1-[2-[[1-[2-(2-nitrooxyethylsulfanyl)ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3-dihydroindole-2-carboxylic acid
• SMILES: CC(NC(CCc1ccccc1)C(=O)OCCSCCO[N+](=O)[O-])C(=O)N1c2ccccc2CC1C(=O)O
• InChI: InChI=1S/C26H31N3O8S/c1-18(24(30)28-22-10-6-5-9-20(22)17-23(28)25(31)32)27-21(12-11-19-7-3-2-4-8-19)26(33)36-13-15-38-16-14-37-29(34)35/h2-10,18,21,23,27H,11-17H2,1H3,(H,31,32)
• InChIKey: BXKFXNLSXRSTCW-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 148.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-[2-(2-nitrooxyethylsulfanyl)ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3-dihydroindole-2-carboxylic acid?

The IUPAC name of 1-[2-[[1-[2-(2-nitrooxyethylsulfanyl)ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3-dihydroindole-2-carboxylic acid (CID 11168771) is 1-[2-[[1-[2-(2-nitrooxyethylsulfanyl)ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3-dihydroindole-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[1-[2-(2-nitrooxyethylsulfanyl)ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3-dihydroindole-2-carboxylic acid?

The canonical SMILES for 1-[2-[[1-[2-(2-nitrooxyethylsulfanyl)ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3-dihydroindole-2-carboxylic acid is CC(NC(CCc1ccccc1)C(=O)OCCSCCO[N+](=O)[O-])C(=O)N1c2ccccc2CC1C(=O)O.

What is the InChIKey of 1-[2-[[1-[2-(2-nitrooxyethylsulfanyl)ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3-dihydroindole-2-carboxylic acid?

The InChIKey is BXKFXNLSXRSTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O8S/c1-18(24(30)28-22-10-6-5-9-20(22)17-23(28)25(31)32)27-21(12-11-19-7-3-2-4-8-19)26(33)36-13-15-38-16-14-37-29(34)35/h2-10,18,21,23,27H,11-17H2,1H3,(H,31,32).

What are the key properties of 1-[2-[[1-[2-(2-nitrooxyethylsulfanyl)ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3-dihydroindole-2-carboxylic acid?

1-[2-[[1-[2-(2-nitrooxyethylsulfanyl)ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 545.61 g/mol, XLogP of 2.49, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[1-[2-(2-nitrooxyethylsulfanyl)ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 11168771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).