3-[[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-1-(dimethylamino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride

C24H32ClN7O3 — CID 70097726

About 3-[[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-1-(dimethylamino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride

3-[[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-1-(dimethylamino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride (PubChem CID 70097726) has the molecular formula C24H32ClN7O3 and a molecular weight of 502.02 g/mol. Its IUPAC name is 3-[[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-1-(dimethylamino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-1-(dimethylamino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride
• PubChem CID: 70097726
• Molecular Formula: C24H32ClN7O3
• Molecular Weight: 502.02 g/mol
• Exact Mass: 501.23
• IUPAC Name: 3-[[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-1-(dimethylamino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1ccc(NCc2nc3c(C)c(C(C)(NCCC(=O)O)C(=O)N(C)C)ccc3[nH]2)cc1
• InChI: InChI=1S/C24H31N7O3.ClH/c1-14-17(24(2,23(34)31(3)4)28-12-11-20(32)33)9-10-18-21(14)30-19(29-18)13-27-16-7-5-15(6-8-16)22(25)26;/h5-10,27-28H,11-13H2,1-4H3,(H3,25,26)(H,29,30)(H,32,33);1H
• InChIKey: NXDCIALJDUJDSI-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 160.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.02
LogP ≤ 5	2.56
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 3-[[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-1-(dimethylamino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride?

The IUPAC name of 3-[[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-1-(dimethylamino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride (CID 70097726) is 3-[[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-1-(dimethylamino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride.

What is the SMILES notation for 3-[[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-1-(dimethylamino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride?

The canonical SMILES for 3-[[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-1-(dimethylamino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc(NCc2nc3c(C)c(C(C)(NCCC(=O)O)C(=O)N(C)C)ccc3[nH]2)cc1.

What is the InChIKey of 3-[[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-1-(dimethylamino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride?

The InChIKey is NXDCIALJDUJDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O3.ClH/c1-14-17(24(2,23(34)31(3)4)28-12-11-20(32)33)9-10-18-21(14)30-19(29-18)13-27-16-7-5-15(6-8-16)22(25)26;/h5-10,27-28H,11-13H2,1-4H3,(H3,25,26)(H,29,30)(H,32,33);1H.

What are the key properties of 3-[[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-1-(dimethylamino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride?

3-[[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-1-(dimethylamino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride has a molecular weight of 502.02 g/mol, XLogP of 2.56, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-1-(dimethylamino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 70097726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).