2-[2-[[1-[2-(2-nitrooxyethylsulfanyl)ethoxy]-2-oxo-5-phenylpentan-3-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C28H35N3O8S — CID 142974856

About 2-[2-[[1-[2-(2-nitrooxyethylsulfanyl)ethoxy]-2-oxo-5-phenylpentan-3-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-[2-[[1-[2-(2-nitrooxyethylsulfanyl)ethoxy]-2-oxo-5-phenylpentan-3-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 142974856) has the molecular formula C28H35N3O8S and a molecular weight of 573.67 g/mol. Its IUPAC name is 2-[2-[[1-[2-(2-nitrooxyethylsulfanyl)ethoxy]-2-oxo-5-phenylpentan-3-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[[1-[2-(2-nitrooxyethylsulfanyl)ethoxy]-2-oxo-5-phenylpentan-3-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 142974856
• Molecular Formula: C28H35N3O8S
• Molecular Weight: 573.67 g/mol
• Exact Mass: 573.21
• IUPAC Name: 2-[2-[[1-[2-(2-nitrooxyethylsulfanyl)ethoxy]-2-oxo-5-phenylpentan-3-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: CC(NC(CCc1ccccc1)C(=O)COCCSCCO[N+](=O)[O-])C(=O)N1Cc2ccccc2CC1C(=O)O
• InChI: InChI=1S/C28H35N3O8S/c1-20(27(33)30-18-23-10-6-5-9-22(23)17-25(30)28(34)35)29-24(12-11-21-7-3-2-4-8-21)26(32)19-38-13-15-40-16-14-39-31(36)37/h2-10,20,24-25,29H,11-19H2,1H3,(H,34,35)
• InChIKey: VXAIOLNNYFAMFD-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 148.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.67
LogP ≤ 5	2.53
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 2-[2-[[1-[2-(2-nitrooxyethylsulfanyl)ethoxy]-2-oxo-5-phenylpentan-3-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of 2-[2-[[1-[2-(2-nitrooxyethylsulfanyl)ethoxy]-2-oxo-5-phenylpentan-3-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 142974856) is 2-[2-[[1-[2-(2-nitrooxyethylsulfanyl)ethoxy]-2-oxo-5-phenylpentan-3-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for 2-[2-[[1-[2-(2-nitrooxyethylsulfanyl)ethoxy]-2-oxo-5-phenylpentan-3-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for 2-[2-[[1-[2-(2-nitrooxyethylsulfanyl)ethoxy]-2-oxo-5-phenylpentan-3-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CC(NC(CCc1ccccc1)C(=O)COCCSCCO[N+](=O)[O-])C(=O)N1Cc2ccccc2CC1C(=O)O.

What is the InChIKey of 2-[2-[[1-[2-(2-nitrooxyethylsulfanyl)ethoxy]-2-oxo-5-phenylpentan-3-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is VXAIOLNNYFAMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O8S/c1-20(27(33)30-18-23-10-6-5-9-22(23)17-25(30)28(34)35)29-24(12-11-21-7-3-2-4-8-21)26(32)19-38-13-15-40-16-14-39-31(36)37/h2-10,20,24-25,29H,11-19H2,1H3,(H,34,35).

What are the key properties of 2-[2-[[1-[2-(2-nitrooxyethylsulfanyl)ethoxy]-2-oxo-5-phenylpentan-3-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

2-[2-[[1-[2-(2-nitrooxyethylsulfanyl)ethoxy]-2-oxo-5-phenylpentan-3-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 573.67 g/mol, XLogP of 2.53, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[1-[2-(2-nitrooxyethylsulfanyl)ethoxy]-2-oxo-5-phenylpentan-3-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 142974856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).