2-[[1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3,5-dichloropyridine-4-carbonyl)oxycyclohexen-1-yl]propanoic acid

C26H25Cl4N3O7S — CID 10146414

About 2-[[1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3,5-dichloropyridine-4-carbonyl)oxycyclohexen-1-yl]propanoic acid

2-[[1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3,5-dichloropyridine-4-carbonyl)oxycyclohexen-1-yl]propanoic acid (PubChem CID 10146414) has the molecular formula C26H25Cl4N3O7S and a molecular weight of 665.38 g/mol. Its IUPAC name is 2-[[1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3,5-dichloropyridine-4-carbonyl)oxycyclohexen-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3,5-dichloropyridine-4-carbonyl)oxycyclohexen-1-yl]propanoic acid
• PubChem CID: 10146414
• Molecular Formula: C26H25Cl4N3O7S
• Molecular Weight: 665.38 g/mol
• Exact Mass: 663.02
• IUPAC Name: 2-[[1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3,5-dichloropyridine-4-carbonyl)oxycyclohexen-1-yl]propanoic acid
• SMILES: O=C(OC1CC=C(CC(NC(=O)C2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)CC1)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C26H25Cl4N3O7S/c27-15-9-16(28)11-18(10-15)41(38,39)33-7-1-2-22(33)24(34)32-21(25(35)36)8-14-3-5-17(6-4-14)40-26(37)23-19(29)12-31-13-20(23)30/h3,9-13,17,21-22H,1-2,4-8H2,(H,32,34)(H,35,36)
• InChIKey: UJXTZPAFBHTUMO-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 142.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.38
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3,5-dichloropyridine-4-carbonyl)oxycyclohexen-1-yl]propanoic acid?

The IUPAC name of 2-[[1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3,5-dichloropyridine-4-carbonyl)oxycyclohexen-1-yl]propanoic acid (CID 10146414) is 2-[[1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3,5-dichloropyridine-4-carbonyl)oxycyclohexen-1-yl]propanoic acid.

What is the SMILES notation for 2-[[1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3,5-dichloropyridine-4-carbonyl)oxycyclohexen-1-yl]propanoic acid?

The canonical SMILES for 2-[[1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3,5-dichloropyridine-4-carbonyl)oxycyclohexen-1-yl]propanoic acid is O=C(OC1CC=C(CC(NC(=O)C2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)CC1)c1c(Cl)cncc1Cl.

What is the InChIKey of 2-[[1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3,5-dichloropyridine-4-carbonyl)oxycyclohexen-1-yl]propanoic acid?

The InChIKey is UJXTZPAFBHTUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl4N3O7S/c27-15-9-16(28)11-18(10-15)41(38,39)33-7-1-2-22(33)24(34)32-21(25(35)36)8-14-3-5-17(6-4-14)40-26(37)23-19(29)12-31-13-20(23)30/h3,9-13,17,21-22H,1-2,4-8H2,(H,32,34)(H,35,36).

What are the key properties of 2-[[1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3,5-dichloropyridine-4-carbonyl)oxycyclohexen-1-yl]propanoic acid?

2-[[1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3,5-dichloropyridine-4-carbonyl)oxycyclohexen-1-yl]propanoic acid has a molecular weight of 665.38 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3,5-dichloropyridine-4-carbonyl)oxycyclohexen-1-yl]propanoic acid is sourced from PubChem (CID 10146414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).