ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-piperidin-1-ylpropyl]amino]-2-methylsulfonylacetate;hydrochloride

C30H42ClN7O5S — CID 21193976

About ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-piperidin-1-ylpropyl]amino]-2-methylsulfonylacetate;hydrochloride

ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-piperidin-1-ylpropyl]amino]-2-methylsulfonylacetate;hydrochloride (PubChem CID 21193976) has the molecular formula C30H42ClN7O5S and a molecular weight of 648.23 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-piperidin-1-ylpropyl]amino]-2-methylsulfonylacetate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-piperidin-1-ylpropyl]amino]-2-methylsulfonylacetate;hydrochloride
• PubChem CID: 21193976
• Molecular Formula: C30H42ClN7O5S
• Molecular Weight: 648.23 g/mol
• Exact Mass: 647.27
• IUPAC Name: ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-piperidin-1-ylpropyl]amino]-2-methylsulfonylacetate;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1ccc(NCc2nc3cc(C(C)(CNC(C(=O)OCC)S(C)(=O)=O)C(=O)N4CCCCC4)ccc3n2C)cc1
• InChI: InChI=1S/C30H41N7O5S.ClH/c1-5-42-28(38)27(43(4,40)41)34-19-30(2,29(39)37-15-7-6-8-16-37)21-11-14-24-23(17-21)35-25(36(24)3)18-33-22-12-9-20(10-13-22)26(31)32;/h9-14,17,27,33-34H,5-8,15-16,18-19H2,1-4H3,(H3,31,32);1H
• InChIKey: GGPQSTYVIKEYKI-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 172.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.23
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-piperidin-1-ylpropyl]amino]-2-methylsulfonylacetate;hydrochloride?

The IUPAC name of ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-piperidin-1-ylpropyl]amino]-2-methylsulfonylacetate;hydrochloride (CID 21193976) is ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-piperidin-1-ylpropyl]amino]-2-methylsulfonylacetate;hydrochloride.

What is the SMILES notation for ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-piperidin-1-ylpropyl]amino]-2-methylsulfonylacetate;hydrochloride?

The canonical SMILES for ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-piperidin-1-ylpropyl]amino]-2-methylsulfonylacetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(NCc2nc3cc(C(C)(CNC(C(=O)OCC)S(C)(=O)=O)C(=O)N4CCCCC4)ccc3n2C)cc1.

What is the InChIKey of ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-piperidin-1-ylpropyl]amino]-2-methylsulfonylacetate;hydrochloride?

The InChIKey is GGPQSTYVIKEYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O5S.ClH/c1-5-42-28(38)27(43(4,40)41)34-19-30(2,29(39)37-15-7-6-8-16-37)21-11-14-24-23(17-21)35-25(36(24)3)18-33-22-12-9-20(10-13-22)26(31)32;/h9-14,17,27,33-34H,5-8,15-16,18-19H2,1-4H3,(H3,31,32);1H.

What are the key properties of ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-piperidin-1-ylpropyl]amino]-2-methylsulfonylacetate;hydrochloride?

ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-piperidin-1-ylpropyl]amino]-2-methylsulfonylacetate;hydrochloride has a molecular weight of 648.23 g/mol, XLogP of 2.68, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-piperidin-1-ylpropyl]amino]-2-methylsulfonylacetate;hydrochloride is sourced from PubChem (CID 21193976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).