4-[[4-[1-(N'-benzylcarbamimidoyl)piperidin-4-yl]oxyphenyl]-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]carbamoyl]benzoic acid;dihydrochloride

C44H51Cl2N9O5 — CID 10212998

IUPAC4-[[4-[1-(N'-benzylcarbamimidoyl)piperidin-4-yl]oxyphenyl]-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]carbamoyl]benzoic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2c(c1)nc(CN(C(=O)c1ccc(C(=O)O)cc1)c1ccc(OC3CCN(/C(N)=N/Cc4ccccc4)CC3)cc1)n2CC(=O)NC1CCCCC1
InChIInChI=1S/C44H49N9O5.2ClH/c45-41(46)32-15-20-38-37(25-32)50-39(53(38)28-40(54)49-33-9-5-2-6-10-33)27-52(42(55)30-11-13-31(14-12-30)43(56)57)34-16-18-35(19-17-34)58-36-21-23-51(24-22-36)44(47)48-26-29-7-3-1-4-8-29;;/h1,3-4,7-8,11-20,25,33,36H,2,5-6,9-10,21-24,26-28H2,(H3,45,46)(H2,47,48)(H,49,54)(H,56,57);2*1H
InChIKeyMGQLQJDBKBVXFZ-UHFFFAOYSA-N
MW856.86 g/mol
LogP6.52
Rot. Bonds13

About 4-[[4-[1-(N'-benzylcarbamimidoyl)piperidin-4-yl]oxyphenyl]-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]carbamoyl]benzoic acid;dihydrochloride

4-[[4-[1-(N'-benzylcarbamimidoyl)piperidin-4-yl]oxyphenyl]-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]carbamoyl]benzoic acid;dihydrochloride (PubChem CID 10212998) has the molecular formula C44H51Cl2N9O5 and a molecular weight of 856.86 g/mol. Its IUPAC name is 4-[[4-[1-(N'-benzylcarbamimidoyl)piperidin-4-yl]oxyphenyl]-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]carbamoyl]benzoic acid;dihydrochloride.

Molecular Properties

Compound Name4-[[4-[1-(N'-benzylcarbamimidoyl)piperidin-4-yl]oxyphenyl]-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]carbamoyl]benzoic acid;dihydrochloride
PubChem CID10212998
Molecular FormulaC44H51Cl2N9O5
Molecular Weight856.86 g/mol
Exact Mass855.34
IUPAC Name4-[[4-[1-(N'-benzylcarbamimidoyl)piperidin-4-yl]oxyphenyl]-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]carbamoyl]benzoic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2c(c1)nc(CN(C(=O)c1ccc(C(=O)O)cc1)c1ccc(OC3CCN(/C(N)=N/Cc4ccccc4)CC3)cc1)n2CC(=O)NC1CCCCC1
InChIInChI=1S/C44H49N9O5.2ClH/c45-41(46)32-15-20-38-37(25-32)50-39(53(38)28-40(54)49-33-9-5-2-6-10-33)27-52(42(55)30-11-13-31(14-12-30)43(56)57)34-16-18-35(19-17-34)58-36-21-23-51(24-22-36)44(47)48-26-29-7-3-1-4-8-29;;/h1,3-4,7-8,11-20,25,33,36H,2,5-6,9-10,21-24,26-28H2,(H3,45,46)(H2,47,48)(H,49,54)(H,56,57);2*1H
InChIKeyMGQLQJDBKBVXFZ-UHFFFAOYSA-N
XLogP6.52
TPSA205.25 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.86
LogP ≤ 56.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 4-[[4-[1-(N'-benzylcarbamimidoyl)piperidin-4-yl]oxyphenyl]-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]carbamoyl]benzoic acid;dihydrochloride?
The IUPAC name of 4-[[4-[1-(N'-benzylcarbamimidoyl)piperidin-4-yl]oxyphenyl]-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]carbamoyl]benzoic acid;dihydrochloride (CID 10212998) is 4-[[4-[1-(N'-benzylcarbamimidoyl)piperidin-4-yl]oxyphenyl]-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]carbamoyl]benzoic acid;dihydrochloride.
What is the SMILES notation for 4-[[4-[1-(N'-benzylcarbamimidoyl)piperidin-4-yl]oxyphenyl]-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]carbamoyl]benzoic acid;dihydrochloride?
The canonical SMILES for 4-[[4-[1-(N'-benzylcarbamimidoyl)piperidin-4-yl]oxyphenyl]-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]carbamoyl]benzoic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc2c(c1)nc(CN(C(=O)c1ccc(C(=O)O)cc1)c1ccc(OC3CCN(/C(N)=N/Cc4ccccc4)CC3)cc1)n2CC(=O)NC1CCCCC1.
What is the InChIKey of 4-[[4-[1-(N'-benzylcarbamimidoyl)piperidin-4-yl]oxyphenyl]-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]carbamoyl]benzoic acid;dihydrochloride?
The InChIKey is MGQLQJDBKBVXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49N9O5.2ClH/c45-41(46)32-15-20-38-37(25-32)50-39(53(38)28-40(54)49-33-9-5-2-6-10-33)27-52(42(55)30-11-13-31(14-12-30)43(56)57)34-16-18-35(19-17-34)58-36-21-23-51(24-22-36)44(47)48-26-29-7-3-1-4-8-29;;/h1,3-4,7-8,11-20,25,33,36H,2,5-6,9-10,21-24,26-28H2,(H3,45,46)(H2,47,48)(H,49,54)(H,56,57);2*1H.
What are the key properties of 4-[[4-[1-(N'-benzylcarbamimidoyl)piperidin-4-yl]oxyphenyl]-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]carbamoyl]benzoic acid;dihydrochloride?
4-[[4-[1-(N'-benzylcarbamimidoyl)piperidin-4-yl]oxyphenyl]-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]carbamoyl]benzoic acid;dihydrochloride has a molecular weight of 856.86 g/mol, XLogP of 6.52, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-(N'-benzylcarbamimidoyl)piperidin-4-yl]oxyphenyl]-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]carbamoyl]benzoic acid;dihydrochloride is sourced from PubChem (CID 10212998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).