2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]acetic acid

C24H31N7O3 — CID 70107870

About 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]acetic acid

2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]acetic acid (PubChem CID 70107870) has the molecular formula C24H31N7O3 and a molecular weight of 465.56 g/mol. Its IUPAC name is 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]acetic acid
• PubChem CID: 70107870
• Molecular Formula: C24H31N7O3
• Molecular Weight: 465.56 g/mol
• Exact Mass: 465.25
• IUPAC Name: 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]acetic acid
• SMILES: [H]/N=C(\N)c1ccc(NCc2nc3cc(C(C)(NCC(=O)O)C(=O)N(C)CC)ccc3n2C)cc1
• InChI: InChI=1S/C24H31N7O3/c1-5-30(3)23(34)24(2,28-14-21(32)33)16-8-11-19-18(12-16)29-20(31(19)4)13-27-17-9-6-15(7-10-17)22(25)26/h6-12,27-28H,5,13-14H2,1-4H3,(H3,25,26)(H,32,33)
• InChIKey: DSIDBOUBVOPLHT-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 149.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.56
LogP ≤ 5	1.84
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-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]acetic acid?

The IUPAC name of 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]acetic acid (CID 70107870) is 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]acetic acid?

The canonical SMILES for 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]acetic acid is [H]/N=C(\N)c1ccc(NCc2nc3cc(C(C)(NCC(=O)O)C(=O)N(C)CC)ccc3n2C)cc1.

What is the InChIKey of 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]acetic acid?

The InChIKey is DSIDBOUBVOPLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O3/c1-5-30(3)23(34)24(2,28-14-21(32)33)16-8-11-19-18(12-16)29-20(31(19)4)13-27-17-9-6-15(7-10-17)22(25)26/h6-12,27-28H,5,13-14H2,1-4H3,(H3,25,26)(H,32,33).

What are the key properties of 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]acetic acid?

2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]acetic acid has a molecular weight of 465.56 g/mol, XLogP of 1.84, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]acetic acid is sourced from PubChem (CID 70107870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).