ethyl 2-[[2-[4-[benzenesulfonyl-[[(2S)-1-methylpiperidin-2-yl]methyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetyl]amino]acetate;dihydrochloride

C34H43Cl2N7O5S — CID 70259392

IUPACethyl 2-[[2-[4-[benzenesulfonyl-[[(2S)-1-methylpiperidin-2-yl]methyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetyl]amino]acetate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(Cc2nc3c(N(C[C@@H]4CCCCN4C)S(=O)(=O)c4ccccc4)cccc3n2CC(=O)NCC(=O)OCC)cc1
InChIInChI=1S/C34H41N7O5S.2ClH/c1-3-46-32(43)21-37-31(42)23-40-28-13-9-14-29(33(28)38-30(40)20-24-15-17-25(18-16-24)34(35)36)41(22-26-10-7-8-19-39(26)2)47(44,45)27-11-5-4-6-12-27;;/h4-6,9,11-18,26H,3,7-8,10,19-23H2,1-2H3,(H3,35,36)(H,37,42);2*1H/t26-;;/m0../s1
InChIKeyUPONXDBUBHZDIZ-ROPHLPQBSA-N
MW732.74 g/mol
LogP4.11
Rot. Bonds13

About ethyl 2-[[2-[4-[benzenesulfonyl-[[(2S)-1-methylpiperidin-2-yl]methyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetyl]amino]acetate;dihydrochloride

ethyl 2-[[2-[4-[benzenesulfonyl-[[(2S)-1-methylpiperidin-2-yl]methyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetyl]amino]acetate;dihydrochloride (PubChem CID 70259392) has the molecular formula C34H43Cl2N7O5S and a molecular weight of 732.74 g/mol. Its IUPAC name is ethyl 2-[[2-[4-[benzenesulfonyl-[[(2S)-1-methylpiperidin-2-yl]methyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetyl]amino]acetate;dihydrochloride.

Molecular Properties

Compound Nameethyl 2-[[2-[4-[benzenesulfonyl-[[(2S)-1-methylpiperidin-2-yl]methyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetyl]amino]acetate;dihydrochloride
PubChem CID70259392
Molecular FormulaC34H43Cl2N7O5S
Molecular Weight732.74 g/mol
Exact Mass731.24
IUPAC Nameethyl 2-[[2-[4-[benzenesulfonyl-[[(2S)-1-methylpiperidin-2-yl]methyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetyl]amino]acetate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(Cc2nc3c(N(C[C@@H]4CCCCN4C)S(=O)(=O)c4ccccc4)cccc3n2CC(=O)NCC(=O)OCC)cc1
InChIInChI=1S/C34H41N7O5S.2ClH/c1-3-46-32(43)21-37-31(42)23-40-28-13-9-14-29(33(28)38-30(40)20-24-15-17-25(18-16-24)34(35)36)41(22-26-10-7-8-19-39(26)2)47(44,45)27-11-5-4-6-12-27;;/h4-6,9,11-18,26H,3,7-8,10,19-23H2,1-2H3,(H3,35,36)(H,37,42);2*1H/t26-;;/m0../s1
InChIKeyUPONXDBUBHZDIZ-ROPHLPQBSA-N
XLogP4.11
TPSA163.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.74
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-[benzenesulfonyl-[[(2S)-1-methylpiperidin-2-yl]methyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetyl]amino]acetate;dihydrochloride?
The IUPAC name of ethyl 2-[[2-[4-[benzenesulfonyl-[[(2S)-1-methylpiperidin-2-yl]methyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetyl]amino]acetate;dihydrochloride (CID 70259392) is ethyl 2-[[2-[4-[benzenesulfonyl-[[(2S)-1-methylpiperidin-2-yl]methyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetyl]amino]acetate;dihydrochloride.
What is the SMILES notation for ethyl 2-[[2-[4-[benzenesulfonyl-[[(2S)-1-methylpiperidin-2-yl]methyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetyl]amino]acetate;dihydrochloride?
The canonical SMILES for ethyl 2-[[2-[4-[benzenesulfonyl-[[(2S)-1-methylpiperidin-2-yl]methyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetyl]amino]acetate;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(Cc2nc3c(N(C[C@@H]4CCCCN4C)S(=O)(=O)c4ccccc4)cccc3n2CC(=O)NCC(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[[2-[4-[benzenesulfonyl-[[(2S)-1-methylpiperidin-2-yl]methyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetyl]amino]acetate;dihydrochloride?
The InChIKey is UPONXDBUBHZDIZ-ROPHLPQBSA-N. The full InChI is InChI=1S/C34H41N7O5S.2ClH/c1-3-46-32(43)21-37-31(42)23-40-28-13-9-14-29(33(28)38-30(40)20-24-15-17-25(18-16-24)34(35)36)41(22-26-10-7-8-19-39(26)2)47(44,45)27-11-5-4-6-12-27;;/h4-6,9,11-18,26H,3,7-8,10,19-23H2,1-2H3,(H3,35,36)(H,37,42);2*1H/t26-;;/m0../s1.
What are the key properties of ethyl 2-[[2-[4-[benzenesulfonyl-[[(2S)-1-methylpiperidin-2-yl]methyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetyl]amino]acetate;dihydrochloride?
ethyl 2-[[2-[4-[benzenesulfonyl-[[(2S)-1-methylpiperidin-2-yl]methyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetyl]amino]acetate;dihydrochloride has a molecular weight of 732.74 g/mol, XLogP of 4.11, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-[benzenesulfonyl-[[(2S)-1-methylpiperidin-2-yl]methyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetyl]amino]acetate;dihydrochloride is sourced from PubChem (CID 70259392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).