2-[3-[(2-benzoylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid

C28H26N2O5S — CID 139631503

About 2-[3-[(2-benzoylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid

2-[3-[(2-benzoylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid (PubChem CID 139631503) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is 2-[3-[(2-benzoylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(2-benzoylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
• PubChem CID: 139631503
• Molecular Formula: C28H26N2O5S
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.16
• IUPAC Name: 2-[3-[(2-benzoylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
• SMILES: O=C(O)CN1C(=O)C(NC(=O)C(Cc2ccccc2)SC(=O)c2ccccc2)CCc2ccccc21
• InChI: InChI=1S/C28H26N2O5S/c31-25(32)18-30-23-14-8-7-11-20(23)15-16-22(27(30)34)29-26(33)24(17-19-9-3-1-4-10-19)36-28(35)21-12-5-2-6-13-21/h1-14,22,24H,15-18H2,(H,29,33)(H,31,32)
• InChIKey: XJGUNGCSHIPANN-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-benzoylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid?

The IUPAC name of 2-[3-[(2-benzoylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid (CID 139631503) is 2-[3-[(2-benzoylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[(2-benzoylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid?

The canonical SMILES for 2-[3-[(2-benzoylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid is O=C(O)CN1C(=O)C(NC(=O)C(Cc2ccccc2)SC(=O)c2ccccc2)CCc2ccccc21.

What is the InChIKey of 2-[3-[(2-benzoylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid?

The InChIKey is XJGUNGCSHIPANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5S/c31-25(32)18-30-23-14-8-7-11-20(23)15-16-22(27(30)34)29-26(33)24(17-19-9-3-1-4-10-19)36-28(35)21-12-5-2-6-13-21/h1-14,22,24H,15-18H2,(H,29,33)(H,31,32).

What are the key properties of 2-[3-[(2-benzoylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid?

2-[3-[(2-benzoylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid has a molecular weight of 502.59 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2-benzoylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid is sourced from PubChem (CID 139631503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).