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

C25H33Cl2N7O3 — CID 70095484

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

2-[[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetic acid;dihydrochloride (PubChem CID 70095484) has the molecular formula C25H33Cl2N7O3 and a molecular weight of 550.49 g/mol. Its IUPAC name is 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetic acid;dihydrochloride.

Molecular Properties

• Compound Name: 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetic acid;dihydrochloride
• PubChem CID: 70095484
• Molecular Formula: C25H33Cl2N7O3
• Molecular Weight: 550.49 g/mol
• Exact Mass: 549.20
• IUPAC Name: 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetic acid;dihydrochloride
• SMILES: Cl.Cl.[H]/N=C(\N)c1ccc(NCc2nc3c(C)c(C(C)(NCC(=O)O)C(=O)N4CCCC4)ccc3[nH]2)cc1
• InChI: InChI=1S/C25H31N7O3.2ClH/c1-15-18(25(2,29-14-21(33)34)24(35)32-11-3-4-12-32)9-10-19-22(15)31-20(30-19)13-28-17-7-5-16(6-8-17)23(26)27;;/h5-10,28-29H,3-4,11-14H2,1-2H3,(H3,26,27)(H,30,31)(H,33,34);2*1H
• InChIKey: VVHAVOVGBGGHEI-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 160.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.49
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetic acid;dihydrochloride (CID 70095484) is 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetic acid;dihydrochloride.

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

The canonical SMILES for 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(NCc2nc3c(C)c(C(C)(NCC(=O)O)C(=O)N4CCCC4)ccc3[nH]2)cc1.

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

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

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

2-[[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetic acid;dihydrochloride has a molecular weight of 550.49 g/mol, XLogP of 3.12, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetic acid;dihydrochloride is sourced from PubChem (CID 70095484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).