2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(5-iminohexyl)phenyl]phenyl]propanoic acid

C32H37N3O5S — CID 162123651

About 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(5-iminohexyl)phenyl]phenyl]propanoic acid

2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(5-iminohexyl)phenyl]phenyl]propanoic acid (PubChem CID 162123651) has the molecular formula C32H37N3O5S and a molecular weight of 575.73 g/mol. Its IUPAC name is 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(5-iminohexyl)phenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(5-iminohexyl)phenyl]phenyl]propanoic acid
• PubChem CID: 162123651
• Molecular Formula: C32H37N3O5S
• Molecular Weight: 575.73 g/mol
• Exact Mass: 575.25
• IUPAC Name: 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(5-iminohexyl)phenyl]phenyl]propanoic acid
• SMILES: [H]/N=C(\C)CCCCc1cccc(-c2ccc(CC(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3)C(=O)O)cc2)c1
• InChI: InChI=1S/C32H37N3O5S/c1-23(33)9-5-6-10-24-11-7-12-27(21-24)26-18-16-25(17-19-26)22-29(32(37)38)34-31(36)30-15-8-20-35(30)41(39,40)28-13-3-2-4-14-28/h2-4,7,11-14,16-19,21,29-30,33H,5-6,8-10,15,20,22H2,1H3,(H,34,36)(H,37,38)/b33-23+/t29?,30-/m0/s1
• InChIKey: FZHSRDDFCRTOMR-SDAWGYODSA-N
• XLogP: 5.07
• TPSA: 127.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.73
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[3-(5-iminohexyl)phenyl]phenyl]propanoic acid?

The IUPAC name of 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(5-iminohexyl)phenyl]phenyl]propanoic acid (CID 162123651) is 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(5-iminohexyl)phenyl]phenyl]propanoic acid.

What is the SMILES notation for 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(5-iminohexyl)phenyl]phenyl]propanoic acid?

The canonical SMILES for 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(5-iminohexyl)phenyl]phenyl]propanoic acid is [H]/N=C(\C)CCCCc1cccc(-c2ccc(CC(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3)C(=O)O)cc2)c1.

What is the InChIKey of 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(5-iminohexyl)phenyl]phenyl]propanoic acid?

The InChIKey is FZHSRDDFCRTOMR-SDAWGYODSA-N. The full InChI is InChI=1S/C32H37N3O5S/c1-23(33)9-5-6-10-24-11-7-12-27(21-24)26-18-16-25(17-19-26)22-29(32(37)38)34-31(36)30-15-8-20-35(30)41(39,40)28-13-3-2-4-14-28/h2-4,7,11-14,16-19,21,29-30,33H,5-6,8-10,15,20,22H2,1H3,(H,34,36)(H,37,38)/b33-23+/t29?,30-/m0/s1.

What are the key properties of 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(5-iminohexyl)phenyl]phenyl]propanoic acid?

2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(5-iminohexyl)phenyl]phenyl]propanoic acid has a molecular weight of 575.73 g/mol, XLogP of 5.07, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(5-iminohexyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 162123651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).