2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(7-iminooctoxy)phenyl]propanoic acid

C28H37N3O6S — CID 159765068

About 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(7-iminooctoxy)phenyl]propanoic acid

2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(7-iminooctoxy)phenyl]propanoic acid (PubChem CID 159765068) has the molecular formula C28H37N3O6S and a molecular weight of 543.69 g/mol. Its IUPAC name is 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(7-iminooctoxy)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(7-iminooctoxy)phenyl]propanoic acid
• PubChem CID: 159765068
• Molecular Formula: C28H37N3O6S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.24
• IUPAC Name: 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(7-iminooctoxy)phenyl]propanoic acid
• SMILES: [H]/N=C(\C)CCCCCCOc1ccc(CC(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
• InChI: InChI=1S/C28H37N3O6S/c1-21(29)10-5-2-3-8-19-37-23-16-14-22(15-17-23)20-25(28(33)34)30-27(32)26-13-9-18-31(26)38(35,36)24-11-6-4-7-12-24/h4,6-7,11-12,14-17,25-26,29H,2-3,5,8-10,13,18-20H2,1H3,(H,30,32)(H,33,34)/b29-21+/t25?,26-/m0/s1
• InChIKey: WYCJFFPATHSUOZ-DSPCVXQYSA-N
• XLogP: 4.02
• TPSA: 136.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(7-iminooctoxy)phenyl]propanoic acid?

The IUPAC name of 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(7-iminooctoxy)phenyl]propanoic acid (CID 159765068) is 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(7-iminooctoxy)phenyl]propanoic acid.

What is the SMILES notation for 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(7-iminooctoxy)phenyl]propanoic acid?

The canonical SMILES for 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(7-iminooctoxy)phenyl]propanoic acid is [H]/N=C(\C)CCCCCCOc1ccc(CC(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1.

What is the InChIKey of 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(7-iminooctoxy)phenyl]propanoic acid?

The InChIKey is WYCJFFPATHSUOZ-DSPCVXQYSA-N. The full InChI is InChI=1S/C28H37N3O6S/c1-21(29)10-5-2-3-8-19-37-23-16-14-22(15-17-23)20-25(28(33)34)30-27(32)26-13-9-18-31(26)38(35,36)24-11-6-4-7-12-24/h4,6-7,11-12,14-17,25-26,29H,2-3,5,8-10,13,18-20H2,1H3,(H,30,32)(H,33,34)/b29-21+/t25?,26-/m0/s1.

What are the key properties of 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(7-iminooctoxy)phenyl]propanoic acid?

2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(7-iminooctoxy)phenyl]propanoic acid has a molecular weight of 543.69 g/mol, XLogP of 4.02, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(7-iminooctoxy)phenyl]propanoic acid is sourced from PubChem (CID 159765068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).