ethyl 3-[4-carbamimidoyl-N-[[5-[2-(dimethylamino)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1-methylbenzimidazol-2-yl]methyl]anilino]propanoate;hydrochloride

C30H42ClN7O3 — CID 70099761

About ethyl 3-[4-carbamimidoyl-N-[[5-[2-(dimethylamino)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1-methylbenzimidazol-2-yl]methyl]anilino]propanoate;hydrochloride

ethyl 3-[4-carbamimidoyl-N-[[5-[2-(dimethylamino)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1-methylbenzimidazol-2-yl]methyl]anilino]propanoate;hydrochloride (PubChem CID 70099761) has the molecular formula C30H42ClN7O3 and a molecular weight of 584.17 g/mol. Its IUPAC name is ethyl 3-[4-carbamimidoyl-N-[[5-[2-(dimethylamino)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1-methylbenzimidazol-2-yl]methyl]anilino]propanoate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 3-[4-carbamimidoyl-N-[[5-[2-(dimethylamino)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1-methylbenzimidazol-2-yl]methyl]anilino]propanoate;hydrochloride
• PubChem CID: 70099761
• Molecular Formula: C30H42ClN7O3
• Molecular Weight: 584.17 g/mol
• Exact Mass: 583.30
• IUPAC Name: ethyl 3-[4-carbamimidoyl-N-[[5-[2-(dimethylamino)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1-methylbenzimidazol-2-yl]methyl]anilino]propanoate;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1ccc(N(CCC(=O)OCC)Cc2nc3cc(C(C)(C(=O)N4CCCC4)N(C)C)ccc3n2C)cc1
• InChI: InChI=1S/C30H41N7O3.ClH/c1-6-40-27(38)15-18-37(23-12-9-21(10-13-23)28(31)32)20-26-33-24-19-22(11-14-25(24)35(26)5)30(2,34(3)4)29(39)36-16-7-8-17-36;/h9-14,19H,6-8,15-18,20H2,1-5H3,(H3,31,32);1H
• InChIKey: JDOGCHCUZJHRDV-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.17
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
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-[4-carbamimidoyl-N-[[5-[2-(dimethylamino)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1-methylbenzimidazol-2-yl]methyl]anilino]propanoate;hydrochloride?

The IUPAC name of ethyl 3-[4-carbamimidoyl-N-[[5-[2-(dimethylamino)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1-methylbenzimidazol-2-yl]methyl]anilino]propanoate;hydrochloride (CID 70099761) is ethyl 3-[4-carbamimidoyl-N-[[5-[2-(dimethylamino)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1-methylbenzimidazol-2-yl]methyl]anilino]propanoate;hydrochloride.

What is the SMILES notation for ethyl 3-[4-carbamimidoyl-N-[[5-[2-(dimethylamino)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1-methylbenzimidazol-2-yl]methyl]anilino]propanoate;hydrochloride?

The canonical SMILES for ethyl 3-[4-carbamimidoyl-N-[[5-[2-(dimethylamino)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1-methylbenzimidazol-2-yl]methyl]anilino]propanoate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(N(CCC(=O)OCC)Cc2nc3cc(C(C)(C(=O)N4CCCC4)N(C)C)ccc3n2C)cc1.

What is the InChIKey of ethyl 3-[4-carbamimidoyl-N-[[5-[2-(dimethylamino)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1-methylbenzimidazol-2-yl]methyl]anilino]propanoate;hydrochloride?

The InChIKey is JDOGCHCUZJHRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O3.ClH/c1-6-40-27(38)15-18-37(23-12-9-21(10-13-23)28(31)32)20-26-33-24-19-22(11-14-25(24)35(26)5)30(2,34(3)4)29(39)36-16-7-8-17-36;/h9-14,19H,6-8,15-18,20H2,1-5H3,(H3,31,32);1H.

What are the key properties of ethyl 3-[4-carbamimidoyl-N-[[5-[2-(dimethylamino)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1-methylbenzimidazol-2-yl]methyl]anilino]propanoate;hydrochloride?

ethyl 3-[4-carbamimidoyl-N-[[5-[2-(dimethylamino)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1-methylbenzimidazol-2-yl]methyl]anilino]propanoate;hydrochloride has a molecular weight of 584.17 g/mol, XLogP of 3.64, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-carbamimidoyl-N-[[5-[2-(dimethylamino)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1-methylbenzimidazol-2-yl]methyl]anilino]propanoate;hydrochloride is sourced from PubChem (CID 70099761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).