7-[(5-carboxy-3-oxo-1-phenyl-6-sulfanylhexan-2-yl)carbamoyl]-2-(methylamino)-5-oxononanedioic acid

C24H32N2O9S — CID 158099531

About 7-[(5-carboxy-3-oxo-1-phenyl-6-sulfanylhexan-2-yl)carbamoyl]-2-(methylamino)-5-oxononanedioic acid

7-[(5-carboxy-3-oxo-1-phenyl-6-sulfanylhexan-2-yl)carbamoyl]-2-(methylamino)-5-oxononanedioic acid (PubChem CID 158099531) has the molecular formula C24H32N2O9S and a molecular weight of 524.59 g/mol. Its IUPAC name is 7-[(5-carboxy-3-oxo-1-phenyl-6-sulfanylhexan-2-yl)carbamoyl]-2-(methylamino)-5-oxononanedioic acid.

Molecular Properties

• Compound Name: 7-[(5-carboxy-3-oxo-1-phenyl-6-sulfanylhexan-2-yl)carbamoyl]-2-(methylamino)-5-oxononanedioic acid
• PubChem CID: 158099531
• Molecular Formula: C24H32N2O9S
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.18
• IUPAC Name: 7-[(5-carboxy-3-oxo-1-phenyl-6-sulfanylhexan-2-yl)carbamoyl]-2-(methylamino)-5-oxononanedioic acid
• SMILES: CNC(CCC(=O)CC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)CC(CS)C(=O)O)C(=O)O
• InChI: InChI=1S/C24H32N2O9S/c1-25-18(24(34)35)8-7-17(27)10-15(12-21(29)30)22(31)26-19(9-14-5-3-2-4-6-14)20(28)11-16(13-36)23(32)33/h2-6,15-16,18-19,25,36H,7-13H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H,34,35)
• InChIKey: HQGGACQHONNUDQ-UHFFFAOYSA-N
• XLogP: 0.81
• TPSA: 187.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(5-carboxy-3-oxo-1-phenyl-6-sulfanylhexan-2-yl)carbamoyl]-2-(methylamino)-5-oxononanedioic acid?

The IUPAC name of 7-[(5-carboxy-3-oxo-1-phenyl-6-sulfanylhexan-2-yl)carbamoyl]-2-(methylamino)-5-oxononanedioic acid (CID 158099531) is 7-[(5-carboxy-3-oxo-1-phenyl-6-sulfanylhexan-2-yl)carbamoyl]-2-(methylamino)-5-oxononanedioic acid.

What is the SMILES notation for 7-[(5-carboxy-3-oxo-1-phenyl-6-sulfanylhexan-2-yl)carbamoyl]-2-(methylamino)-5-oxononanedioic acid?

The canonical SMILES for 7-[(5-carboxy-3-oxo-1-phenyl-6-sulfanylhexan-2-yl)carbamoyl]-2-(methylamino)-5-oxononanedioic acid is CNC(CCC(=O)CC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)CC(CS)C(=O)O)C(=O)O.

What is the InChIKey of 7-[(5-carboxy-3-oxo-1-phenyl-6-sulfanylhexan-2-yl)carbamoyl]-2-(methylamino)-5-oxononanedioic acid?

The InChIKey is HQGGACQHONNUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O9S/c1-25-18(24(34)35)8-7-17(27)10-15(12-21(29)30)22(31)26-19(9-14-5-3-2-4-6-14)20(28)11-16(13-36)23(32)33/h2-6,15-16,18-19,25,36H,7-13H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H,34,35).

What are the key properties of 7-[(5-carboxy-3-oxo-1-phenyl-6-sulfanylhexan-2-yl)carbamoyl]-2-(methylamino)-5-oxononanedioic acid?

7-[(5-carboxy-3-oxo-1-phenyl-6-sulfanylhexan-2-yl)carbamoyl]-2-(methylamino)-5-oxononanedioic acid has a molecular weight of 524.59 g/mol, XLogP of 0.81, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(5-carboxy-3-oxo-1-phenyl-6-sulfanylhexan-2-yl)carbamoyl]-2-(methylamino)-5-oxononanedioic acid is sourced from PubChem (CID 158099531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).