ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate

C28H30N4O4 — CID 18685481

IUPACethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)OCC)cc1
InChIInChI=1S/C28H30N4O4/c1-4-36-28(35)24-15-19(26(33)31-16-17(2)3)11-14-22(24)21-7-5-6-8-23(21)27(34)32-20-12-9-18(10-13-20)25(29)30/h5-15,17H,4,16H2,1-3H3,(H3,29,30)(H,31,33)(H,32,34)
InChIKeyYMZMUGHOCKLIFE-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.45
Rot. Bonds9

About ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate

ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate (PubChem CID 18685481) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
PubChem CID18685481
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Nameethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)OCC)cc1
InChIInChI=1S/C28H30N4O4/c1-4-36-28(35)24-15-19(26(33)31-16-17(2)3)11-14-22(24)21-7-5-6-8-23(21)27(34)32-20-12-9-18(10-13-20)25(29)30/h5-15,17H,4,16H2,1-3H3,(H3,29,30)(H,31,33)(H,32,34)
InChIKeyYMZMUGHOCKLIFE-UHFFFAOYSA-N
XLogP4.45
TPSA134.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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-carbamimidoylanilino)methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate;methanesulfonate
CID 22626081
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-phenylmethoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 20631503
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 20631505
5-(butylcarbamoyl)-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626158
methyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-propa-1,2-dienylphenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 10118370
methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]benzoate
CID 18685498
ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2,2-dimethylpropylcarbamoyl)furan-3-carboxylate
CID 22626459
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-methylbut-2-enyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 44592560
ethyl 2-[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 59879907
2-[2-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;hydrochloride
CID 11386111

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate?
The IUPAC name of ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate (CID 18685481) is ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate.
What is the SMILES notation for ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate?
The canonical SMILES for ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate is [H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate?
The InChIKey is YMZMUGHOCKLIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-4-36-28(35)24-15-19(26(33)31-16-17(2)3)11-14-22(24)21-7-5-6-8-23(21)27(34)32-20-12-9-18(10-13-20)25(29)30/h5-15,17H,4,16H2,1-3H3,(H3,29,30)(H,31,33)(H,32,34).
What are the key properties of ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate?
ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate has a molecular weight of 486.57 g/mol, XLogP of 4.45, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate is sourced from PubChem (CID 18685481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).