ethyl 3-[[2-[(4-carbamimidoylphenyl)sulfonylmethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-propylamino]propanoate;hydrochloride

C25H32ClN5O6S — CID 70097219

About ethyl 3-[[2-[(4-carbamimidoylphenyl)sulfonylmethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-propylamino]propanoate;hydrochloride

ethyl 3-[[2-[(4-carbamimidoylphenyl)sulfonylmethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-propylamino]propanoate;hydrochloride (PubChem CID 70097219) has the molecular formula C25H32ClN5O6S and a molecular weight of 566.08 g/mol. Its IUPAC name is ethyl 3-[[2-[(4-carbamimidoylphenyl)sulfonylmethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-propylamino]propanoate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 3-[[2-[(4-carbamimidoylphenyl)sulfonylmethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-propylamino]propanoate;hydrochloride
• PubChem CID: 70097219
• Molecular Formula: C25H32ClN5O6S
• Molecular Weight: 566.08 g/mol
• Exact Mass: 565.18
• IUPAC Name: ethyl 3-[[2-[(4-carbamimidoylphenyl)sulfonylmethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-propylamino]propanoate;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1ccc(S(=O)(=O)Cc2nc3c(C)c(OC(=O)N(CCC)CCC(=O)OCC)ccc3[nH]2)cc1
• InChI: InChI=1S/C25H31N5O6S.ClH/c1-4-13-30(14-12-22(31)35-5-2)25(32)36-20-11-10-19-23(16(20)3)29-21(28-19)15-37(33,34)18-8-6-17(7-9-18)24(26)27;/h6-11H,4-5,12-15H2,1-3H3,(H3,26,27)(H,28,29);1H
• InChIKey: JYAQUTVLFBJRTE-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 168.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.08
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
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-carbamimidoylphenyl)sulfonylmethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-propylamino]propanoate;hydrochloride?

The IUPAC name of ethyl 3-[[2-[(4-carbamimidoylphenyl)sulfonylmethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-propylamino]propanoate;hydrochloride (CID 70097219) is ethyl 3-[[2-[(4-carbamimidoylphenyl)sulfonylmethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-propylamino]propanoate;hydrochloride.

What is the SMILES notation for ethyl 3-[[2-[(4-carbamimidoylphenyl)sulfonylmethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-propylamino]propanoate;hydrochloride?

The canonical SMILES for ethyl 3-[[2-[(4-carbamimidoylphenyl)sulfonylmethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-propylamino]propanoate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(S(=O)(=O)Cc2nc3c(C)c(OC(=O)N(CCC)CCC(=O)OCC)ccc3[nH]2)cc1.

What is the InChIKey of ethyl 3-[[2-[(4-carbamimidoylphenyl)sulfonylmethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-propylamino]propanoate;hydrochloride?

The InChIKey is JYAQUTVLFBJRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O6S.ClH/c1-4-13-30(14-12-22(31)35-5-2)25(32)36-20-11-10-19-23(16(20)3)29-21(28-19)15-37(33,34)18-8-6-17(7-9-18)24(26)27;/h6-11H,4-5,12-15H2,1-3H3,(H3,26,27)(H,28,29);1H.

What are the key properties of ethyl 3-[[2-[(4-carbamimidoylphenyl)sulfonylmethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-propylamino]propanoate;hydrochloride?

ethyl 3-[[2-[(4-carbamimidoylphenyl)sulfonylmethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-propylamino]propanoate;hydrochloride has a molecular weight of 566.08 g/mol, XLogP of 3.72, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[(4-carbamimidoylphenyl)sulfonylmethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-propylamino]propanoate;hydrochloride is sourced from PubChem (CID 70097219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).