3-[5-[(4-carbamimidoylphenyl)methylamino]-3-[1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid

C29H33N7O5 — CID 146460997

About 3-[5-[(4-carbamimidoylphenyl)methylamino]-3-[1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid

3-[5-[(4-carbamimidoylphenyl)methylamino]-3-[1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid (PubChem CID 146460997) has the molecular formula C29H33N7O5 and a molecular weight of 559.63 g/mol. Its IUPAC name is 3-[5-[(4-carbamimidoylphenyl)methylamino]-3-[1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(4-carbamimidoylphenyl)methylamino]-3-[1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid
• PubChem CID: 146460997
• Molecular Formula: C29H33N7O5
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.25
• IUPAC Name: 3-[5-[(4-carbamimidoylphenyl)methylamino]-3-[1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid
• SMILES: [H]/N=C(\N)c1ccc(CNc2cc(C3CCN(CC(=O)N4CCOCC4)C3)nn2C(=O)c2cccc(C(=O)O)c2)cc1
• InChI: InChI=1S/C29H33N7O5/c30-27(31)20-6-4-19(5-7-20)16-32-25-15-24(33-36(25)28(38)21-2-1-3-22(14-21)29(39)40)23-8-9-34(17-23)18-26(37)35-10-12-41-13-11-35/h1-7,14-15,23,32H,8-13,16-18H2,(H3,30,31)(H,39,40)
• InChIKey: BWMFJYWXMRXMEB-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 166.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-carbamimidoylphenyl)methylamino]-3-[1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid?

The IUPAC name of 3-[5-[(4-carbamimidoylphenyl)methylamino]-3-[1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid (CID 146460997) is 3-[5-[(4-carbamimidoylphenyl)methylamino]-3-[1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid.

What is the SMILES notation for 3-[5-[(4-carbamimidoylphenyl)methylamino]-3-[1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid?

The canonical SMILES for 3-[5-[(4-carbamimidoylphenyl)methylamino]-3-[1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid is [H]/N=C(\N)c1ccc(CNc2cc(C3CCN(CC(=O)N4CCOCC4)C3)nn2C(=O)c2cccc(C(=O)O)c2)cc1.

What is the InChIKey of 3-[5-[(4-carbamimidoylphenyl)methylamino]-3-[1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid?

The InChIKey is BWMFJYWXMRXMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O5/c30-27(31)20-6-4-19(5-7-20)16-32-25-15-24(33-36(25)28(38)21-2-1-3-22(14-21)29(39)40)23-8-9-34(17-23)18-26(37)35-10-12-41-13-11-35/h1-7,14-15,23,32H,8-13,16-18H2,(H3,30,31)(H,39,40).

What are the key properties of 3-[5-[(4-carbamimidoylphenyl)methylamino]-3-[1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid?

3-[5-[(4-carbamimidoylphenyl)methylamino]-3-[1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid has a molecular weight of 559.63 g/mol, XLogP of 1.81, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(4-carbamimidoylphenyl)methylamino]-3-[1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid is sourced from PubChem (CID 146460997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).