ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methylamino]-4-oxo-4-pyrrolidin-1-ylbutanoate;hydrochloride

C27H36ClN7O3 — CID 70083549

About ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methylamino]-4-oxo-4-pyrrolidin-1-ylbutanoate;hydrochloride

ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methylamino]-4-oxo-4-pyrrolidin-1-ylbutanoate;hydrochloride (PubChem CID 70083549) has the molecular formula C27H36ClN7O3 and a molecular weight of 542.08 g/mol. Its IUPAC name is ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methylamino]-4-oxo-4-pyrrolidin-1-ylbutanoate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methylamino]-4-oxo-4-pyrrolidin-1-ylbutanoate;hydrochloride
• PubChem CID: 70083549
• Molecular Formula: C27H36ClN7O3
• Molecular Weight: 542.08 g/mol
• Exact Mass: 541.26
• IUPAC Name: ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methylamino]-4-oxo-4-pyrrolidin-1-ylbutanoate;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1ccc(NCc2nc3cc(CNC(CC(=O)OCC)C(=O)N4CCCC4)ccc3n2C)cc1
• InChI: InChI=1S/C27H35N7O3.ClH/c1-3-37-25(35)15-22(27(36)34-12-4-5-13-34)31-16-18-6-11-23-21(14-18)32-24(33(23)2)17-30-20-9-7-19(8-10-20)26(28)29;/h6-11,14,22,30-31H,3-5,12-13,15-17H2,1-2H3,(H3,28,29);1H
• InChIKey: KFJBBBISLBZWFS-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 138.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.08
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methylamino]-4-oxo-4-pyrrolidin-1-ylbutanoate;hydrochloride?

The IUPAC name of ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methylamino]-4-oxo-4-pyrrolidin-1-ylbutanoate;hydrochloride (CID 70083549) is ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methylamino]-4-oxo-4-pyrrolidin-1-ylbutanoate;hydrochloride.

What is the SMILES notation for ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methylamino]-4-oxo-4-pyrrolidin-1-ylbutanoate;hydrochloride?

The canonical SMILES for ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methylamino]-4-oxo-4-pyrrolidin-1-ylbutanoate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(NCc2nc3cc(CNC(CC(=O)OCC)C(=O)N4CCCC4)ccc3n2C)cc1.

What is the InChIKey of ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methylamino]-4-oxo-4-pyrrolidin-1-ylbutanoate;hydrochloride?

The InChIKey is KFJBBBISLBZWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O3.ClH/c1-3-37-25(35)15-22(27(36)34-12-4-5-13-34)31-16-18-6-11-23-21(14-18)32-24(33(23)2)17-30-20-9-7-19(8-10-20)26(28)29;/h6-11,14,22,30-31H,3-5,12-13,15-17H2,1-2H3,(H3,28,29);1H.

What are the key properties of ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methylamino]-4-oxo-4-pyrrolidin-1-ylbutanoate;hydrochloride?

ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methylamino]-4-oxo-4-pyrrolidin-1-ylbutanoate;hydrochloride has a molecular weight of 542.08 g/mol, XLogP of 2.93, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methylamino]-4-oxo-4-pyrrolidin-1-ylbutanoate;hydrochloride is sourced from PubChem (CID 70083549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).