ethyl 3-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]sulfonyl]anilino]propanoate;hydrochloride

C27H31ClN6O4S — CID 70095524

IUPACethyl 3-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]sulfonyl]anilino]propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NCc2nc3c(C)c(S(=O)(=O)N(CCC(=O)OCC)c4ccccc4)ccc3[nH]2)cc1
InChIInChI=1S/C27H30N6O4S.ClH/c1-3-37-25(34)15-16-33(21-7-5-4-6-8-21)38(35,36)23-14-13-22-26(18(23)2)32-24(31-22)17-30-20-11-9-19(10-12-20)27(28)29;/h4-14,30H,3,15-17H2,1-2H3,(H3,28,29)(H,31,32);1H
InChIKeyZHLYPAAZAJVZHX-UHFFFAOYSA-N
MW571.10 g/mol
LogP4.34
Rot. Bonds11

About ethyl 3-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]sulfonyl]anilino]propanoate;hydrochloride

ethyl 3-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]sulfonyl]anilino]propanoate;hydrochloride (PubChem CID 70095524) has the molecular formula C27H31ClN6O4S and a molecular weight of 571.10 g/mol. Its IUPAC name is ethyl 3-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]sulfonyl]anilino]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]sulfonyl]anilino]propanoate;hydrochloride
PubChem CID70095524
Molecular FormulaC27H31ClN6O4S
Molecular Weight571.10 g/mol
Exact Mass570.18
IUPAC Nameethyl 3-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]sulfonyl]anilino]propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NCc2nc3c(C)c(S(=O)(=O)N(CCC(=O)OCC)c4ccccc4)ccc3[nH]2)cc1
InChIInChI=1S/C27H30N6O4S.ClH/c1-3-37-25(34)15-16-33(21-7-5-4-6-8-21)38(35,36)23-14-13-22-26(18(23)2)32-24(31-22)17-30-20-11-9-19(10-12-20)27(28)29;/h4-14,30H,3,15-17H2,1-2H3,(H3,28,29)(H,31,32);1H
InChIKeyZHLYPAAZAJVZHX-UHFFFAOYSA-N
XLogP4.34
TPSA154.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.10
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate
CID 70077183
4-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]butanoic acid;hydrochloride
CID 70095801
ethyl 3-[[2-[(4-carbamimidoylphenyl)sulfonylmethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-propylamino]propanoate;hydrochloride
CID 70097219
3-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]-4-fluoroanilino]propanoic acid
CID 70095834
ethyl 2-[N-[[2-(4-carbamimidoylbenzoyl)-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]acetate;hydrochloride
CID 70095041
3-[[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-1-(dimethylamino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride
CID 70097726
ethyl 2-[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropoxy]acetate
CID 70085535
3-[N-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]propanoic acid;hydrochloride
CID 70093388
2-[N-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]acetic acid;hydrochloride
CID 70094276
ethyl 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
CID 18412677
ethyl 3-[[4-methyl-2-[[4-(N-octoxycarbonylcarbamimidoyl)anilino]methyl]-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-3-ylamino]propanoate
CID 173254140
methyl 3-[[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate
CID 173254197

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]sulfonyl]anilino]propanoate;hydrochloride?
The IUPAC name of ethyl 3-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]sulfonyl]anilino]propanoate;hydrochloride (CID 70095524) is ethyl 3-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]sulfonyl]anilino]propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]sulfonyl]anilino]propanoate;hydrochloride?
The canonical SMILES for ethyl 3-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]sulfonyl]anilino]propanoate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(NCc2nc3c(C)c(S(=O)(=O)N(CCC(=O)OCC)c4ccccc4)ccc3[nH]2)cc1.
What is the InChIKey of ethyl 3-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]sulfonyl]anilino]propanoate;hydrochloride?
The InChIKey is ZHLYPAAZAJVZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4S.ClH/c1-3-37-25(34)15-16-33(21-7-5-4-6-8-21)38(35,36)23-14-13-22-26(18(23)2)32-24(31-22)17-30-20-11-9-19(10-12-20)27(28)29;/h4-14,30H,3,15-17H2,1-2H3,(H3,28,29)(H,31,32);1H.
What are the key properties of ethyl 3-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]sulfonyl]anilino]propanoate;hydrochloride?
ethyl 3-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]sulfonyl]anilino]propanoate;hydrochloride has a molecular weight of 571.10 g/mol, XLogP of 4.34, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]sulfonyl]anilino]propanoate;hydrochloride is sourced from PubChem (CID 70095524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).