ethyl 2-[2-[(4-carbamimidoylanilino)methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate;methanesulfonate

C29H35N4O6S- — CID 22626081

IUPACethyl 2-[2-[(4-carbamimidoylanilino)methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate;methanesulfonate
SMILESCS(=O)(=O)[O-].[H]/N=C(\N)c1ccc(NCc2ccccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)OCC)cc1
InChIInChI=1S/C28H32N4O3.CH4O3S/c1-4-35-28(34)25-15-20(27(33)32-16-18(2)3)11-14-24(25)23-8-6-5-7-21(23)17-31-22-12-9-19(10-13-22)26(29)30;1-5(2,3)4/h5-15,18,31H,4,16-17H2,1-3H3,(H3,29,30)(H,32,33);1H3,(H,2,3,4)/p-1
InChIKeyDMEQWOQMCLGYIK-UHFFFAOYSA-M
MW567.69 g/mol
LogP3.97
Rot. Bonds10

About ethyl 2-[2-[(4-carbamimidoylanilino)methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate;methanesulfonate

ethyl 2-[2-[(4-carbamimidoylanilino)methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate;methanesulfonate (PubChem CID 22626081) has the molecular formula C29H35N4O6S- and a molecular weight of 567.69 g/mol. Its IUPAC name is ethyl 2-[2-[(4-carbamimidoylanilino)methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate;methanesulfonate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-carbamimidoylanilino)methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate;methanesulfonate
PubChem CID22626081
Molecular FormulaC29H35N4O6S-
Molecular Weight567.69 g/mol
Exact Mass567.23
IUPAC Nameethyl 2-[2-[(4-carbamimidoylanilino)methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate;methanesulfonate
SMILESCS(=O)(=O)[O-].[H]/N=C(\N)c1ccc(NCc2ccccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)OCC)cc1
InChIInChI=1S/C28H32N4O3.CH4O3S/c1-4-35-28(34)25-15-20(27(33)32-16-18(2)3)11-14-24(25)23-8-6-5-7-21(23)17-31-22-12-9-19(10-13-22)26(29)30;1-5(2,3)4/h5-15,18,31H,4,16-17H2,1-3H3,(H3,29,30)(H,32,33);1H3,(H,2,3,4)/p-1
InChIKeyDMEQWOQMCLGYIK-UHFFFAOYSA-M
XLogP3.97
TPSA174.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.69
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 59879907
ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 18685481
2-[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;methanesulfonic acid
CID 173269677
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 22626171
ethyl 2-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 18685488
ethyl 2-[2-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]sulfanylmethyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 59879879
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-phenylmethoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 20631503
4-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-N-(2-methylpropyl)benzamide
CID 11487905
methyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-propa-1,2-dienylphenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 10118370
2-[2-[amino-(4-carbamimidoylphenyl)methyl]-3-pyridinyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 70154802
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 20631505
2-[4-ethenyl-2-[[4-[(E)-N'-hydroxycarbamimidoyl]anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 22336157

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-carbamimidoylanilino)methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate;methanesulfonate?
The IUPAC name of ethyl 2-[2-[(4-carbamimidoylanilino)methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate;methanesulfonate (CID 22626081) is ethyl 2-[2-[(4-carbamimidoylanilino)methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate;methanesulfonate.
What is the SMILES notation for ethyl 2-[2-[(4-carbamimidoylanilino)methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate;methanesulfonate?
The canonical SMILES for ethyl 2-[2-[(4-carbamimidoylanilino)methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate;methanesulfonate is CS(=O)(=O)[O-].[H]/N=C(\N)c1ccc(NCc2ccccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[2-[(4-carbamimidoylanilino)methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate;methanesulfonate?
The InChIKey is DMEQWOQMCLGYIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H32N4O3.CH4O3S/c1-4-35-28(34)25-15-20(27(33)32-16-18(2)3)11-14-24(25)23-8-6-5-7-21(23)17-31-22-12-9-19(10-13-22)26(29)30;1-5(2,3)4/h5-15,18,31H,4,16-17H2,1-3H3,(H3,29,30)(H,32,33);1H3,(H,2,3,4)/p-1.
What are the key properties of ethyl 2-[2-[(4-carbamimidoylanilino)methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate;methanesulfonate?
ethyl 2-[2-[(4-carbamimidoylanilino)methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate;methanesulfonate has a molecular weight of 567.69 g/mol, XLogP of 3.97, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-carbamimidoylanilino)methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate;methanesulfonate is sourced from PubChem (CID 22626081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).