2-amino-2-[2-[(4-carbamimidoylanilino)methyl]-1-methyl-5-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzimidazol-4-yl]acetic acid

C25H31N7O3 — CID 143266198

About 2-amino-2-[2-[(4-carbamimidoylanilino)methyl]-1-methyl-5-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzimidazol-4-yl]acetic acid

2-amino-2-[2-[(4-carbamimidoylanilino)methyl]-1-methyl-5-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzimidazol-4-yl]acetic acid (PubChem CID 143266198) has the molecular formula C25H31N7O3 and a molecular weight of 477.57 g/mol. Its IUPAC name is 2-amino-2-[2-[(4-carbamimidoylanilino)methyl]-1-methyl-5-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzimidazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-amino-2-[2-[(4-carbamimidoylanilino)methyl]-1-methyl-5-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzimidazol-4-yl]acetic acid
• PubChem CID: 143266198
• Molecular Formula: C25H31N7O3
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.25
• IUPAC Name: 2-amino-2-[2-[(4-carbamimidoylanilino)methyl]-1-methyl-5-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzimidazol-4-yl]acetic acid
• SMILES: [H]/N=C(\N)c1ccc(NCc2nc3c(C(N)C(=O)O)c([C@H](C)C(=O)N4CCCC4)ccc3n2C)cc1
• InChI: InChI=1S/C25H31N7O3/c1-14(24(33)32-11-3-4-12-32)17-9-10-18-22(20(17)21(26)25(34)35)30-19(31(18)2)13-29-16-7-5-15(6-8-16)23(27)28/h5-10,14,21,29H,3-4,11-13,26H2,1-2H3,(H3,27,28)(H,34,35)/t14-,21?/m0/s1
• InChIKey: AHZZVQPBGFFGNU-YXWRBFHGSA-N
• XLogP: 2.28
• TPSA: 163.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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 2-amino-2-[2-[(4-carbamimidoylanilino)methyl]-1-methyl-5-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzimidazol-4-yl]acetic acid?

The IUPAC name of 2-amino-2-[2-[(4-carbamimidoylanilino)methyl]-1-methyl-5-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzimidazol-4-yl]acetic acid (CID 143266198) is 2-amino-2-[2-[(4-carbamimidoylanilino)methyl]-1-methyl-5-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzimidazol-4-yl]acetic acid.

What is the SMILES notation for 2-amino-2-[2-[(4-carbamimidoylanilino)methyl]-1-methyl-5-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzimidazol-4-yl]acetic acid?

The canonical SMILES for 2-amino-2-[2-[(4-carbamimidoylanilino)methyl]-1-methyl-5-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzimidazol-4-yl]acetic acid is [H]/N=C(\N)c1ccc(NCc2nc3c(C(N)C(=O)O)c([C@H](C)C(=O)N4CCCC4)ccc3n2C)cc1.

What is the InChIKey of 2-amino-2-[2-[(4-carbamimidoylanilino)methyl]-1-methyl-5-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzimidazol-4-yl]acetic acid?

The InChIKey is AHZZVQPBGFFGNU-YXWRBFHGSA-N. The full InChI is InChI=1S/C25H31N7O3/c1-14(24(33)32-11-3-4-12-32)17-9-10-18-22(20(17)21(26)25(34)35)30-19(31(18)2)13-29-16-7-5-15(6-8-16)23(27)28/h5-10,14,21,29H,3-4,11-13,26H2,1-2H3,(H3,27,28)(H,34,35)/t14-,21?/m0/s1.

What are the key properties of 2-amino-2-[2-[(4-carbamimidoylanilino)methyl]-1-methyl-5-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzimidazol-4-yl]acetic acid?

2-amino-2-[2-[(4-carbamimidoylanilino)methyl]-1-methyl-5-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzimidazol-4-yl]acetic acid has a molecular weight of 477.57 g/mol, XLogP of 2.28, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-[2-[(4-carbamimidoylanilino)methyl]-1-methyl-5-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzimidazol-4-yl]acetic acid is sourced from PubChem (CID 143266198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).