3-[[(2R)-1-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpyrrolidine-2-carbonyl]-(carboxymethyl)amino]propanoic acid

C23H25FN4O7S — CID 159765996

About 3-[[(2R)-1-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpyrrolidine-2-carbonyl]-(carboxymethyl)amino]propanoic acid

3-[[(2R)-1-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpyrrolidine-2-carbonyl]-(carboxymethyl)amino]propanoic acid (PubChem CID 159765996) has the molecular formula C23H25FN4O7S and a molecular weight of 520.54 g/mol. Its IUPAC name is 3-[[(2R)-1-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpyrrolidine-2-carbonyl]-(carboxymethyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(2R)-1-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpyrrolidine-2-carbonyl]-(carboxymethyl)amino]propanoic acid
• PubChem CID: 159765996
• Molecular Formula: C23H25FN4O7S
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.14
• IUPAC Name: 3-[[(2R)-1-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpyrrolidine-2-carbonyl]-(carboxymethyl)amino]propanoic acid
• SMILES: [H]/N=C(\N)c1ccc(OC(=O)c2ccc(N3CCC[C@]3(C)C(=O)N(CCC(=O)O)CC(=O)O)s2)c(F)c1
• InChI: InChI=1S/C23H25FN4O7S/c1-23(22(34)27(12-19(31)32)10-7-18(29)30)8-2-9-28(23)17-6-5-16(36-17)21(33)35-15-4-3-13(20(25)26)11-14(15)24/h3-6,11H,2,7-10,12H2,1H3,(H3,25,26)(H,29,30)(H,31,32)/t23-/m1/s1
• InChIKey: NFMUYWPMHPMMED-HSZRJFAPSA-N
• XLogP: 2.14
• TPSA: 174.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpyrrolidine-2-carbonyl]-(carboxymethyl)amino]propanoic acid?

The IUPAC name of 3-[[(2R)-1-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpyrrolidine-2-carbonyl]-(carboxymethyl)amino]propanoic acid (CID 159765996) is 3-[[(2R)-1-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpyrrolidine-2-carbonyl]-(carboxymethyl)amino]propanoic acid.

What is the SMILES notation for 3-[[(2R)-1-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpyrrolidine-2-carbonyl]-(carboxymethyl)amino]propanoic acid?

The canonical SMILES for 3-[[(2R)-1-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpyrrolidine-2-carbonyl]-(carboxymethyl)amino]propanoic acid is [H]/N=C(\N)c1ccc(OC(=O)c2ccc(N3CCC[C@]3(C)C(=O)N(CCC(=O)O)CC(=O)O)s2)c(F)c1.

What is the InChIKey of 3-[[(2R)-1-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpyrrolidine-2-carbonyl]-(carboxymethyl)amino]propanoic acid?

The InChIKey is NFMUYWPMHPMMED-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H25FN4O7S/c1-23(22(34)27(12-19(31)32)10-7-18(29)30)8-2-9-28(23)17-6-5-16(36-17)21(33)35-15-4-3-13(20(25)26)11-14(15)24/h3-6,11H,2,7-10,12H2,1H3,(H3,25,26)(H,29,30)(H,31,32)/t23-/m1/s1.

What are the key properties of 3-[[(2R)-1-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpyrrolidine-2-carbonyl]-(carboxymethyl)amino]propanoic acid?

3-[[(2R)-1-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpyrrolidine-2-carbonyl]-(carboxymethyl)amino]propanoic acid has a molecular weight of 520.54 g/mol, XLogP of 2.14, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R)-1-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpyrrolidine-2-carbonyl]-(carboxymethyl)amino]propanoic acid is sourced from PubChem (CID 159765996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).