4-[[2-methyl-5-[1-oxo-1-pyrrolidin-1-yl-2-(2H-tetrazol-5-ylmethylamino)propan-2-yl]benzimidazol-2-yl]methylamino]benzenecarboximidamide;dihydrochloride

C25H33Cl2N11O — CID 70109440

IUPAC4-[[2-methyl-5-[1-oxo-1-pyrrolidin-1-yl-2-(2H-tetrazol-5-ylmethylamino)propan-2-yl]benzimidazol-2-yl]methylamino]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(NCC2(C)N=c3ccc(C(C)(NCc4nn[nH]n4)C(=O)N4CCCC4)cc3=N2)cc1
InChIInChI=1S/C25H31N11O.2ClH/c1-24(15-28-18-8-5-16(6-9-18)22(26)27)30-19-10-7-17(13-20(19)31-24)25(2,23(37)36-11-3-4-12-36)29-14-21-32-34-35-33-21;;/h5-10,13,28-29H,3-4,11-12,14-15H2,1-2H3,(H3,26,27)(H,32,33,34,35);2*1H
InChIKeyJLPGCWLKHDGHJQ-UHFFFAOYSA-N
MW574.52 g/mol
LogP1.04
Rot. Bonds9

About 4-[[2-methyl-5-[1-oxo-1-pyrrolidin-1-yl-2-(2H-tetrazol-5-ylmethylamino)propan-2-yl]benzimidazol-2-yl]methylamino]benzenecarboximidamide;dihydrochloride

4-[[2-methyl-5-[1-oxo-1-pyrrolidin-1-yl-2-(2H-tetrazol-5-ylmethylamino)propan-2-yl]benzimidazol-2-yl]methylamino]benzenecarboximidamide;dihydrochloride (PubChem CID 70109440) has the molecular formula C25H33Cl2N11O and a molecular weight of 574.52 g/mol. Its IUPAC name is 4-[[2-methyl-5-[1-oxo-1-pyrrolidin-1-yl-2-(2H-tetrazol-5-ylmethylamino)propan-2-yl]benzimidazol-2-yl]methylamino]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound Name4-[[2-methyl-5-[1-oxo-1-pyrrolidin-1-yl-2-(2H-tetrazol-5-ylmethylamino)propan-2-yl]benzimidazol-2-yl]methylamino]benzenecarboximidamide;dihydrochloride
PubChem CID70109440
Molecular FormulaC25H33Cl2N11O
Molecular Weight574.52 g/mol
Exact Mass573.22
IUPAC Name4-[[2-methyl-5-[1-oxo-1-pyrrolidin-1-yl-2-(2H-tetrazol-5-ylmethylamino)propan-2-yl]benzimidazol-2-yl]methylamino]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(NCC2(C)N=c3ccc(C(C)(NCc4nn[nH]n4)C(=O)N4CCCC4)cc3=N2)cc1
InChIInChI=1S/C25H31N11O.2ClH/c1-24(15-28-18-8-5-16(6-9-18)22(26)27)30-19-10-7-17(13-20(19)31-24)25(2,23(37)36-11-3-4-12-36)29-14-21-32-34-35-33-21;;/h5-10,13,28-29H,3-4,11-12,14-15H2,1-2H3,(H3,26,27)(H,32,33,34,35);2*1H
InChIKeyJLPGCWLKHDGHJQ-UHFFFAOYSA-N
XLogP1.04
TPSA173.42 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.52
LogP ≤ 51.04
H-Bond Donors ≤ 55
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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Related Compounds

2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetic acid
CID 11958180
4-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]butanoic acid
CID 21193937
2-[[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetic acid;dihydrochloride
CID 70095484
3-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxopropanoic acid
CID 21193985
3-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-2-methyl-3-oxopropanoic acid;dihydrochloride
CID 70084341
3-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]-methylamino]-3-oxopropanoic acid;dihydrochloride
CID 21193908
ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-piperidin-1-ylpropyl]amino]-2-methylsulfonylacetate;hydrochloride
CID 21193976
ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-piperidin-1-ylpropyl]amino]-3-oxobutanoate
CID 21194006
4-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18404907
ethyl 2-[[(2R)-2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]acetate
CID 139958641
ethyl 2-[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropoxy]acetate
CID 70085535
4-carbamimidoyl-N-[2-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]benzamide;methane
CID 162300363

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-5-[1-oxo-1-pyrrolidin-1-yl-2-(2H-tetrazol-5-ylmethylamino)propan-2-yl]benzimidazol-2-yl]methylamino]benzenecarboximidamide;dihydrochloride?
The IUPAC name of 4-[[2-methyl-5-[1-oxo-1-pyrrolidin-1-yl-2-(2H-tetrazol-5-ylmethylamino)propan-2-yl]benzimidazol-2-yl]methylamino]benzenecarboximidamide;dihydrochloride (CID 70109440) is 4-[[2-methyl-5-[1-oxo-1-pyrrolidin-1-yl-2-(2H-tetrazol-5-ylmethylamino)propan-2-yl]benzimidazol-2-yl]methylamino]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for 4-[[2-methyl-5-[1-oxo-1-pyrrolidin-1-yl-2-(2H-tetrazol-5-ylmethylamino)propan-2-yl]benzimidazol-2-yl]methylamino]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for 4-[[2-methyl-5-[1-oxo-1-pyrrolidin-1-yl-2-(2H-tetrazol-5-ylmethylamino)propan-2-yl]benzimidazol-2-yl]methylamino]benzenecarboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(NCC2(C)N=c3ccc(C(C)(NCc4nn[nH]n4)C(=O)N4CCCC4)cc3=N2)cc1.
What is the InChIKey of 4-[[2-methyl-5-[1-oxo-1-pyrrolidin-1-yl-2-(2H-tetrazol-5-ylmethylamino)propan-2-yl]benzimidazol-2-yl]methylamino]benzenecarboximidamide;dihydrochloride?
The InChIKey is JLPGCWLKHDGHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N11O.2ClH/c1-24(15-28-18-8-5-16(6-9-18)22(26)27)30-19-10-7-17(13-20(19)31-24)25(2,23(37)36-11-3-4-12-36)29-14-21-32-34-35-33-21;;/h5-10,13,28-29H,3-4,11-12,14-15H2,1-2H3,(H3,26,27)(H,32,33,34,35);2*1H.
What are the key properties of 4-[[2-methyl-5-[1-oxo-1-pyrrolidin-1-yl-2-(2H-tetrazol-5-ylmethylamino)propan-2-yl]benzimidazol-2-yl]methylamino]benzenecarboximidamide;dihydrochloride?
4-[[2-methyl-5-[1-oxo-1-pyrrolidin-1-yl-2-(2H-tetrazol-5-ylmethylamino)propan-2-yl]benzimidazol-2-yl]methylamino]benzenecarboximidamide;dihydrochloride has a molecular weight of 574.52 g/mol, XLogP of 1.04, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-5-[1-oxo-1-pyrrolidin-1-yl-2-(2H-tetrazol-5-ylmethylamino)propan-2-yl]benzimidazol-2-yl]methylamino]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 70109440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).