[(2S)-5-azaniumyl-1-[[6-(4-methoxyphenyl)-1H-benzimidazole-2-carbonyl]amino]pentan-2-yl]azanium dichloride

C20H27Cl2N5O2 — CID 157444428

IUPAC[(2S)-5-azaniumyl-1-[[6-(4-methoxyphenyl)-1H-benzimidazole-2-carbonyl]amino]pentan-2-yl]azanium dichloride
SMILESCOc1ccc(-c2ccc3nc(C(=O)NC[C@@H]([NH3+])CCC[NH3+])[nH]c3c2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C20H25N5O2.2ClH/c1-27-16-7-4-13(5-8-16)14-6-9-17-18(11-14)25-19(24-17)20(26)23-12-15(22)3-2-10-21;;/h4-9,11,15H,2-3,10,12,21-22H2,1H3,(H,23,26)(H,24,25);2*1H/t15-;;/m0../s1
InChIKeyUBKYTQAFXYUKCC-CKUXDGONSA-N
MW440.38 g/mol
LogP-5.39
Rot. Bonds8

About [(2S)-5-azaniumyl-1-[[6-(4-methoxyphenyl)-1H-benzimidazole-2-carbonyl]amino]pentan-2-yl]azanium dichloride

[(2S)-5-azaniumyl-1-[[6-(4-methoxyphenyl)-1H-benzimidazole-2-carbonyl]amino]pentan-2-yl]azanium dichloride (PubChem CID 157444428) has the molecular formula C20H27Cl2N5O2 and a molecular weight of 440.38 g/mol. Its IUPAC name is [(2S)-5-azaniumyl-1-[[6-(4-methoxyphenyl)-1H-benzimidazole-2-carbonyl]amino]pentan-2-yl]azanium dichloride.

Molecular Properties

Compound Name[(2S)-5-azaniumyl-1-[[6-(4-methoxyphenyl)-1H-benzimidazole-2-carbonyl]amino]pentan-2-yl]azanium dichloride
PubChem CID157444428
Molecular FormulaC20H27Cl2N5O2
Molecular Weight440.38 g/mol
Exact Mass439.15
IUPAC Name[(2S)-5-azaniumyl-1-[[6-(4-methoxyphenyl)-1H-benzimidazole-2-carbonyl]amino]pentan-2-yl]azanium dichloride
SMILESCOc1ccc(-c2ccc3nc(C(=O)NC[C@@H]([NH3+])CCC[NH3+])[nH]c3c2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C20H25N5O2.2ClH/c1-27-16-7-4-13(5-8-16)14-6-9-17-18(11-14)25-19(24-17)20(26)23-12-15(22)3-2-10-21;;/h4-9,11,15H,2-3,10,12,21-22H2,1H3,(H,23,26)(H,24,25);2*1H/t15-;;/m0../s1
InChIKeyUBKYTQAFXYUKCC-CKUXDGONSA-N
XLogP-5.39
TPSA122.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 5-5.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze [(2S)-5-azaniumyl-1-[[6-(4-methoxyphenyl)-1H-benzimidazole-2-carbonyl]amino]pentan-2-yl]azanium dichloride with MolForge

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Related Compounds

N-[(2S)-2,5-diaminopentyl]-6-(4-methylphenyl)-1H-benzimidazole-2-carboxamide
CID 157297296
N-butyl-6-methoxy-1H-benzimidazole-2-carboxamide
CID 69198696
[(2S)-5-azaniumyl-1-[[5-(4-fluorophenyl)-1-methylbenzimidazole-2-carbonyl]amino]pentan-2-yl]azanium
CID 153489419
N-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]-6-(4-fluorophenyl)-1H-benzimidazole-2-carboxamide
CID 142426079
6-bromo-N-[(2S)-2,5-diaminopentyl]-1H-benzimidazole-2-carboxamide
CID 135324563
benzyl N-[(4R)-5-[[6-(4-fluorophenyl)-1H-benzimidazole-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 142426089
methyl 6-(1H-pyrazol-5-yl)-1H-benzimidazole-2-carboxylate
CID 167772958
N-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-carboxamide
CID 584328
6-[2-(4-methoxyanilino)-3H-benzimidazol-5-yl]-N-(4-methoxyphenyl)-1H-benzimidazol-2-amine
CID 14666426
N-(2,5-diaminopentyl)-5,6-bis(4-fluorophenyl)-1H-benzimidazole-2-carboxamide;dihydrochloride
CID 135324525
(1R)-2-(4-methoxyphenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 117074664
methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-azaniumyl-1-[[6-(4-methoxyphenyl)-1H-benzimidazole-2-carbonyl]amino]pentan-2-yl]azanium dichloride?
The IUPAC name of [(2S)-5-azaniumyl-1-[[6-(4-methoxyphenyl)-1H-benzimidazole-2-carbonyl]amino]pentan-2-yl]azanium dichloride (CID 157444428) is [(2S)-5-azaniumyl-1-[[6-(4-methoxyphenyl)-1H-benzimidazole-2-carbonyl]amino]pentan-2-yl]azanium dichloride.
What is the SMILES notation for [(2S)-5-azaniumyl-1-[[6-(4-methoxyphenyl)-1H-benzimidazole-2-carbonyl]amino]pentan-2-yl]azanium dichloride?
The canonical SMILES for [(2S)-5-azaniumyl-1-[[6-(4-methoxyphenyl)-1H-benzimidazole-2-carbonyl]amino]pentan-2-yl]azanium dichloride is COc1ccc(-c2ccc3nc(C(=O)NC[C@@H]([NH3+])CCC[NH3+])[nH]c3c2)cc1.[Cl-].[Cl-].
What is the InChIKey of [(2S)-5-azaniumyl-1-[[6-(4-methoxyphenyl)-1H-benzimidazole-2-carbonyl]amino]pentan-2-yl]azanium dichloride?
The InChIKey is UBKYTQAFXYUKCC-CKUXDGONSA-N. The full InChI is InChI=1S/C20H25N5O2.2ClH/c1-27-16-7-4-13(5-8-16)14-6-9-17-18(11-14)25-19(24-17)20(26)23-12-15(22)3-2-10-21;;/h4-9,11,15H,2-3,10,12,21-22H2,1H3,(H,23,26)(H,24,25);2*1H/t15-;;/m0../s1.
What are the key properties of [(2S)-5-azaniumyl-1-[[6-(4-methoxyphenyl)-1H-benzimidazole-2-carbonyl]amino]pentan-2-yl]azanium dichloride?
[(2S)-5-azaniumyl-1-[[6-(4-methoxyphenyl)-1H-benzimidazole-2-carbonyl]amino]pentan-2-yl]azanium dichloride has a molecular weight of 440.38 g/mol, XLogP of -5.39, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-azaniumyl-1-[[6-(4-methoxyphenyl)-1H-benzimidazole-2-carbonyl]amino]pentan-2-yl]azanium dichloride is sourced from PubChem (CID 157444428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).