ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenyl)methylsulfanyl]-4-methyl-1H-benzimidazol-5-yl]amino]acetate

C27H27N5O3S — CID 70077385

IUPACethyl 2-[benzoyl-[2-[(4-carbamimidoylphenyl)methylsulfanyl]-4-methyl-1H-benzimidazol-5-yl]amino]acetate
SMILES[H]/N=C(\N)c1ccc(CSc2nc3c(C)c(N(CC(=O)OCC)C(=O)c4ccccc4)ccc3[nH]2)cc1
InChIInChI=1S/C27H27N5O3S/c1-3-35-23(33)15-32(26(34)20-7-5-4-6-8-20)22-14-13-21-24(17(22)2)31-27(30-21)36-16-18-9-11-19(12-10-18)25(28)29/h4-14H,3,15-16H2,1-2H3,(H3,28,29)(H,30,31)
InChIKeyXAOKVYHSFHNJGU-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.66
Rot. Bonds9

About ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenyl)methylsulfanyl]-4-methyl-1H-benzimidazol-5-yl]amino]acetate

ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenyl)methylsulfanyl]-4-methyl-1H-benzimidazol-5-yl]amino]acetate (PubChem CID 70077385) has the molecular formula C27H27N5O3S and a molecular weight of 501.61 g/mol. Its IUPAC name is ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenyl)methylsulfanyl]-4-methyl-1H-benzimidazol-5-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzoyl-[2-[(4-carbamimidoylphenyl)methylsulfanyl]-4-methyl-1H-benzimidazol-5-yl]amino]acetate
PubChem CID70077385
Molecular FormulaC27H27N5O3S
Molecular Weight501.61 g/mol
Exact Mass501.18
IUPAC Nameethyl 2-[benzoyl-[2-[(4-carbamimidoylphenyl)methylsulfanyl]-4-methyl-1H-benzimidazol-5-yl]amino]acetate
SMILES[H]/N=C(\N)c1ccc(CSc2nc3c(C)c(N(CC(=O)OCC)C(=O)c4ccccc4)ccc3[nH]2)cc1
InChIInChI=1S/C27H27N5O3S/c1-3-35-23(33)15-32(26(34)20-7-5-4-6-8-20)22-14-13-21-24(17(22)2)31-27(30-21)36-16-18-9-11-19(12-10-18)25(28)29/h4-14H,3,15-16H2,1-2H3,(H3,28,29)(H,30,31)
InChIKeyXAOKVYHSFHNJGU-UHFFFAOYSA-N
XLogP4.66
TPSA125.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[N-[[2-(4-carbamimidoylbenzoyl)-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]acetate;hydrochloride
CID 70095041
ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate
CID 70077183
2-[N-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]acetic acid;hydrochloride
CID 70094276
ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenoxy)methyl]-4-methylquinolin-7-yl]amino]acetate
CID 23296403
2-[[4-[2-(3-carbamimidoylphenyl)ethyl]phenyl]methylsulfanyl]-3H-benzimidazole-5-carboximidamide
CID 139854690
3-[N-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]propanoic acid;hydrochloride
CID 70093388
ethyl 3-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]sulfonyl]anilino]propanoate;hydrochloride
CID 70095524
ethyl 2-[[3-[2-(4-carbamimidoylphenyl)acetyl]-1-methylindol-6-yl]-(pyridine-3-carbonyl)amino]acetate;hydrochloride
CID 70066051
2-[(4-carbamoylphenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide
CID 46214081
ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(quinoline-8-carbonyl)amino]acetate
CID 70062871
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]acetate;hydrochloride
CID 18412300

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenyl)methylsulfanyl]-4-methyl-1H-benzimidazol-5-yl]amino]acetate?
The IUPAC name of ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenyl)methylsulfanyl]-4-methyl-1H-benzimidazol-5-yl]amino]acetate (CID 70077385) is ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenyl)methylsulfanyl]-4-methyl-1H-benzimidazol-5-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenyl)methylsulfanyl]-4-methyl-1H-benzimidazol-5-yl]amino]acetate?
The canonical SMILES for ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenyl)methylsulfanyl]-4-methyl-1H-benzimidazol-5-yl]amino]acetate is [H]/N=C(\N)c1ccc(CSc2nc3c(C)c(N(CC(=O)OCC)C(=O)c4ccccc4)ccc3[nH]2)cc1.
What is the InChIKey of ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenyl)methylsulfanyl]-4-methyl-1H-benzimidazol-5-yl]amino]acetate?
The InChIKey is XAOKVYHSFHNJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3S/c1-3-35-23(33)15-32(26(34)20-7-5-4-6-8-20)22-14-13-21-24(17(22)2)31-27(30-21)36-16-18-9-11-19(12-10-18)25(28)29/h4-14H,3,15-16H2,1-2H3,(H3,28,29)(H,30,31).
What are the key properties of ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenyl)methylsulfanyl]-4-methyl-1H-benzimidazol-5-yl]amino]acetate?
ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenyl)methylsulfanyl]-4-methyl-1H-benzimidazol-5-yl]amino]acetate has a molecular weight of 501.61 g/mol, XLogP of 4.66, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenyl)methylsulfanyl]-4-methyl-1H-benzimidazol-5-yl]amino]acetate is sourced from PubChem (CID 70077385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).