4-[[5-carbamimidoyl-1-[2-oxo-2-(2-phenylpropan-2-ylamino)ethyl]benzimidazol-2-yl]methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride

C41H46Cl2N8O5 — CID 45263191

IUPAC4-[[5-carbamimidoyl-1-[2-oxo-2-(2-phenylpropan-2-ylamino)ethyl]benzimidazol-2-yl]methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2c(c1)nc(CN(C(=O)c1ccc(C(=O)O)cc1)c1ccc(OC3CCN(/C(C)=N/[H])CC3)cc1)n2CC(=O)NC(C)(C)c1ccccc1
InChIInChI=1S/C41H44N8O5.2ClH/c1-26(42)47-21-19-33(20-22-47)54-32-16-14-31(15-17-32)48(39(51)27-9-11-28(12-10-27)40(52)53)24-36-45-34-23-29(38(43)44)13-18-35(34)49(36)25-37(50)46-41(2,3)30-7-5-4-6-8-30;;/h4-18,23,33,42H,19-22,24-25H2,1-3H3,(H3,43,44)(H,46,50)(H,52,53);2*1H/b42-26+;;
InChIKeyWEOZBADKPQNMKE-UZEGRKKISA-N
MW801.78 g/mol
LogP6.60
Rot. Bonds12

About 4-[[5-carbamimidoyl-1-[2-oxo-2-(2-phenylpropan-2-ylamino)ethyl]benzimidazol-2-yl]methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride

4-[[5-carbamimidoyl-1-[2-oxo-2-(2-phenylpropan-2-ylamino)ethyl]benzimidazol-2-yl]methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride (PubChem CID 45263191) has the molecular formula C41H46Cl2N8O5 and a molecular weight of 801.78 g/mol. Its IUPAC name is 4-[[5-carbamimidoyl-1-[2-oxo-2-(2-phenylpropan-2-ylamino)ethyl]benzimidazol-2-yl]methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride.

Molecular Properties

Compound Name4-[[5-carbamimidoyl-1-[2-oxo-2-(2-phenylpropan-2-ylamino)ethyl]benzimidazol-2-yl]methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride
PubChem CID45263191
Molecular FormulaC41H46Cl2N8O5
Molecular Weight801.78 g/mol
Exact Mass800.30
IUPAC Name4-[[5-carbamimidoyl-1-[2-oxo-2-(2-phenylpropan-2-ylamino)ethyl]benzimidazol-2-yl]methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2c(c1)nc(CN(C(=O)c1ccc(C(=O)O)cc1)c1ccc(OC3CCN(/C(C)=N/[H])CC3)cc1)n2CC(=O)NC(C)(C)c1ccccc1
InChIInChI=1S/C41H44N8O5.2ClH/c1-26(42)47-21-19-33(20-22-47)54-32-16-14-31(15-17-32)48(39(51)27-9-11-28(12-10-27)40(52)53)24-36-45-34-23-29(38(43)44)13-18-35(34)49(36)25-37(50)46-41(2,3)30-7-5-4-6-8-30;;/h4-18,23,33,42H,19-22,24-25H2,1-3H3,(H3,43,44)(H,46,50)(H,52,53);2*1H/b42-26+;;
InChIKeyWEOZBADKPQNMKE-UZEGRKKISA-N
XLogP6.60
TPSA190.72 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.78
LogP ≤ 56.60
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'}

Analyze 4-[[5-carbamimidoyl-1-[2-oxo-2-(2-phenylpropan-2-ylamino)ethyl]benzimidazol-2-yl]methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[5-carbamimidoyl-1-[2-oxo-2-(2-phenylpropan-2-ylamino)ethyl]benzimidazol-2-yl]methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride?
The IUPAC name of 4-[[5-carbamimidoyl-1-[2-oxo-2-(2-phenylpropan-2-ylamino)ethyl]benzimidazol-2-yl]methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride (CID 45263191) is 4-[[5-carbamimidoyl-1-[2-oxo-2-(2-phenylpropan-2-ylamino)ethyl]benzimidazol-2-yl]methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride.
What is the SMILES notation for 4-[[5-carbamimidoyl-1-[2-oxo-2-(2-phenylpropan-2-ylamino)ethyl]benzimidazol-2-yl]methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride?
The canonical SMILES for 4-[[5-carbamimidoyl-1-[2-oxo-2-(2-phenylpropan-2-ylamino)ethyl]benzimidazol-2-yl]methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]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(C)=N/[H])CC3)cc1)n2CC(=O)NC(C)(C)c1ccccc1.
What is the InChIKey of 4-[[5-carbamimidoyl-1-[2-oxo-2-(2-phenylpropan-2-ylamino)ethyl]benzimidazol-2-yl]methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride?
The InChIKey is WEOZBADKPQNMKE-UZEGRKKISA-N. The full InChI is InChI=1S/C41H44N8O5.2ClH/c1-26(42)47-21-19-33(20-22-47)54-32-16-14-31(15-17-32)48(39(51)27-9-11-28(12-10-27)40(52)53)24-36-45-34-23-29(38(43)44)13-18-35(34)49(36)25-37(50)46-41(2,3)30-7-5-4-6-8-30;;/h4-18,23,33,42H,19-22,24-25H2,1-3H3,(H3,43,44)(H,46,50)(H,52,53);2*1H/b42-26+;;.
What are the key properties of 4-[[5-carbamimidoyl-1-[2-oxo-2-(2-phenylpropan-2-ylamino)ethyl]benzimidazol-2-yl]methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride?
4-[[5-carbamimidoyl-1-[2-oxo-2-(2-phenylpropan-2-ylamino)ethyl]benzimidazol-2-yl]methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride has a molecular weight of 801.78 g/mol, XLogP of 6.60, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-carbamimidoyl-1-[2-oxo-2-(2-phenylpropan-2-ylamino)ethyl]benzimidazol-2-yl]methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid;dihydrochloride is sourced from PubChem (CID 45263191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).