3-(4-carbamimidoylphenyl)-2-[3-[(6-methoxynaphthalen-2-yl)-sulfinoamino]-2-oxopyrrolidin-1-yl]propanoic acid

C25H26N4O6S — CID 57321305

About 3-(4-carbamimidoylphenyl)-2-[3-[(6-methoxynaphthalen-2-yl)-sulfinoamino]-2-oxopyrrolidin-1-yl]propanoic acid

3-(4-carbamimidoylphenyl)-2-[3-[(6-methoxynaphthalen-2-yl)-sulfinoamino]-2-oxopyrrolidin-1-yl]propanoic acid (PubChem CID 57321305) has the molecular formula C25H26N4O6S and a molecular weight of 510.57 g/mol. Its IUPAC name is 3-(4-carbamimidoylphenyl)-2-[3-[(6-methoxynaphthalen-2-yl)-sulfinoamino]-2-oxopyrrolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-(4-carbamimidoylphenyl)-2-[3-[(6-methoxynaphthalen-2-yl)-sulfinoamino]-2-oxopyrrolidin-1-yl]propanoic acid
• PubChem CID: 57321305
• Molecular Formula: C25H26N4O6S
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.16
• IUPAC Name: 3-(4-carbamimidoylphenyl)-2-[3-[(6-methoxynaphthalen-2-yl)-sulfinoamino]-2-oxopyrrolidin-1-yl]propanoic acid
• SMILES: [H]/N=C(\N)c1ccc(CC(C(=O)O)N2CCC(N(c3ccc4cc(OC)ccc4c3)S(=O)O)C2=O)cc1
• InChI: InChI=1S/C25H26N4O6S/c1-35-20-9-7-17-13-19(8-6-18(17)14-20)29(36(33)34)21-10-11-28(24(21)30)22(25(31)32)12-15-2-4-16(5-3-15)23(26)27/h2-9,13-14,21-22H,10-12H2,1H3,(H3,26,27)(H,31,32)(H,33,34)
• InChIKey: NTQBAUDTRQMSDI-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 157.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-carbamimidoylphenyl)-2-[3-[(6-methoxynaphthalen-2-yl)-sulfinoamino]-2-oxopyrrolidin-1-yl]propanoic acid?

The IUPAC name of 3-(4-carbamimidoylphenyl)-2-[3-[(6-methoxynaphthalen-2-yl)-sulfinoamino]-2-oxopyrrolidin-1-yl]propanoic acid (CID 57321305) is 3-(4-carbamimidoylphenyl)-2-[3-[(6-methoxynaphthalen-2-yl)-sulfinoamino]-2-oxopyrrolidin-1-yl]propanoic acid.

What is the SMILES notation for 3-(4-carbamimidoylphenyl)-2-[3-[(6-methoxynaphthalen-2-yl)-sulfinoamino]-2-oxopyrrolidin-1-yl]propanoic acid?

The canonical SMILES for 3-(4-carbamimidoylphenyl)-2-[3-[(6-methoxynaphthalen-2-yl)-sulfinoamino]-2-oxopyrrolidin-1-yl]propanoic acid is [H]/N=C(\N)c1ccc(CC(C(=O)O)N2CCC(N(c3ccc4cc(OC)ccc4c3)S(=O)O)C2=O)cc1.

What is the InChIKey of 3-(4-carbamimidoylphenyl)-2-[3-[(6-methoxynaphthalen-2-yl)-sulfinoamino]-2-oxopyrrolidin-1-yl]propanoic acid?

The InChIKey is NTQBAUDTRQMSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O6S/c1-35-20-9-7-17-13-19(8-6-18(17)14-20)29(36(33)34)21-10-11-28(24(21)30)22(25(31)32)12-15-2-4-16(5-3-15)23(26)27/h2-9,13-14,21-22H,10-12H2,1H3,(H3,26,27)(H,31,32)(H,33,34).

What are the key properties of 3-(4-carbamimidoylphenyl)-2-[3-[(6-methoxynaphthalen-2-yl)-sulfinoamino]-2-oxopyrrolidin-1-yl]propanoic acid?

3-(4-carbamimidoylphenyl)-2-[3-[(6-methoxynaphthalen-2-yl)-sulfinoamino]-2-oxopyrrolidin-1-yl]propanoic acid has a molecular weight of 510.57 g/mol, XLogP of 2.37, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-carbamimidoylphenyl)-2-[3-[(6-methoxynaphthalen-2-yl)-sulfinoamino]-2-oxopyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 57321305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).