7-[[(2R)-2-benzoylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid

C31H30N2O5S — CID 142661492

About 7-[[(2R)-2-benzoylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid

7-[[(2R)-2-benzoylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid (PubChem CID 142661492) has the molecular formula C31H30N2O5S and a molecular weight of 542.66 g/mol. Its IUPAC name is 7-[[(2R)-2-benzoylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[(2R)-2-benzoylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
• PubChem CID: 142661492
• Molecular Formula: C31H30N2O5S
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.19
• IUPAC Name: 7-[[(2R)-2-benzoylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
• SMILES: O=C(S[C@H](Cc1ccccc1)C(=O)NC1Cc2ccccc2C2CCCC(C(=O)O)N2C1=O)c1ccccc1
• InChI: InChI=1S/C31H30N2O5S/c34-28(27(18-20-10-3-1-4-11-20)39-31(38)21-12-5-2-6-13-21)32-24-19-22-14-7-8-15-23(22)25-16-9-17-26(30(36)37)33(25)29(24)35/h1-8,10-15,24-27H,9,16-19H2,(H,32,34)(H,36,37)/t24?,25?,26?,27-/m1/s1
• InChIKey: WBHXAUHLMUWADF-VZWKQKHMSA-N
• XLogP: 4.42
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	4.42
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 7-[[(2R)-2-benzoylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid?

The IUPAC name of 7-[[(2R)-2-benzoylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid (CID 142661492) is 7-[[(2R)-2-benzoylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid.

What is the SMILES notation for 7-[[(2R)-2-benzoylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid?

The canonical SMILES for 7-[[(2R)-2-benzoylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid is O=C(S[C@H](Cc1ccccc1)C(=O)NC1Cc2ccccc2C2CCCC(C(=O)O)N2C1=O)c1ccccc1.

What is the InChIKey of 7-[[(2R)-2-benzoylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid?

The InChIKey is WBHXAUHLMUWADF-VZWKQKHMSA-N. The full InChI is InChI=1S/C31H30N2O5S/c34-28(27(18-20-10-3-1-4-11-20)39-31(38)21-12-5-2-6-13-21)32-24-19-22-14-7-8-15-23(22)25-16-9-17-26(30(36)37)33(25)29(24)35/h1-8,10-15,24-27H,9,16-19H2,(H,32,34)(H,36,37)/t24?,25?,26?,27-/m1/s1.

What are the key properties of 7-[[(2R)-2-benzoylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid?

7-[[(2R)-2-benzoylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid has a molecular weight of 542.66 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2R)-2-benzoylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid is sourced from PubChem (CID 142661492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).