2-[2-[carbamimidoyl(phenyl)carbamoyl]-4-ethylphenyl]-5-[carboxy(ethyl)carbamoyl]benzoic acid

C27H26N4O6 — CID 91079490

IUPAC2-[2-[carbamimidoyl(phenyl)carbamoyl]-4-ethylphenyl]-5-[carboxy(ethyl)carbamoyl]benzoic acid
SMILES[H]/N=C(\N)N(C(=O)c1cc(CC)ccc1-c1ccc(C(=O)N(CC)C(=O)O)cc1C(=O)O)c1ccccc1
InChIInChI=1S/C27H26N4O6/c1-3-16-10-12-19(21(14-16)24(33)31(26(28)29)18-8-6-5-7-9-18)20-13-11-17(15-22(20)25(34)35)23(32)30(4-2)27(36)37/h5-15H,3-4H2,1-2H3,(H3,28,29)(H,34,35)(H,36,37)
InChIKeyALCWMIVQZCDVTK-UHFFFAOYSA-N
MW502.53 g/mol
LogP4.29
Rot. Bonds7

About 2-[2-[carbamimidoyl(phenyl)carbamoyl]-4-ethylphenyl]-5-[carboxy(ethyl)carbamoyl]benzoic acid

2-[2-[carbamimidoyl(phenyl)carbamoyl]-4-ethylphenyl]-5-[carboxy(ethyl)carbamoyl]benzoic acid (PubChem CID 91079490) has the molecular formula C27H26N4O6 and a molecular weight of 502.53 g/mol. Its IUPAC name is 2-[2-[carbamimidoyl(phenyl)carbamoyl]-4-ethylphenyl]-5-[carboxy(ethyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[carbamimidoyl(phenyl)carbamoyl]-4-ethylphenyl]-5-[carboxy(ethyl)carbamoyl]benzoic acid
PubChem CID91079490
Molecular FormulaC27H26N4O6
Molecular Weight502.53 g/mol
Exact Mass502.19
IUPAC Name2-[2-[carbamimidoyl(phenyl)carbamoyl]-4-ethylphenyl]-5-[carboxy(ethyl)carbamoyl]benzoic acid
SMILES[H]/N=C(\N)N(C(=O)c1cc(CC)ccc1-c1ccc(C(=O)N(CC)C(=O)O)cc1C(=O)O)c1ccccc1
InChIInChI=1S/C27H26N4O6/c1-3-16-10-12-19(21(14-16)24(33)31(26(28)29)18-8-6-5-7-9-18)20-13-11-17(15-22(20)25(34)35)23(32)30(4-2)27(36)37/h5-15H,3-4H2,1-2H3,(H3,28,29)(H,34,35)(H,36,37)
InChIKeyALCWMIVQZCDVTK-UHFFFAOYSA-N
XLogP4.29
TPSA165.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 54.29
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

N-carbamimidoyl-N-ethylbenzamide
CID 138105289
1-(3-ethylphenyl)-1-methylguanidine
CID 19009787
5-(butylcarbamoyl)-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626158
N-[[4-[carbamimidoyl-(2-phenylacetyl)amino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
CID 11476699
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(methylaminomethyl)phenyl]benzoic acid
CID 22626541
N-(4-aminophenyl)-N-carbamimidoyl-3-hydroxynaphthalene-2-carboxamide
CID 86585090
2-(diethylamino)-4-ethylbenzoic acid
CID 70604217
1-(5-ethyl-2-hydroxyphenyl)-3-phenylpropane-1,3-dione
CID 11747586
2-[(4-acetylphenyl)-propanoylcarbamoyl]benzoic acid
CID 171978425
2-(2-aminoethyl)-5-ethylbenzoic acid
CID 83853045
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-methylbut-2-enyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 44592560
1,1-dibenzylguanidine
CID 9487

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carbamimidoyl(phenyl)carbamoyl]-4-ethylphenyl]-5-[carboxy(ethyl)carbamoyl]benzoic acid?
The IUPAC name of 2-[2-[carbamimidoyl(phenyl)carbamoyl]-4-ethylphenyl]-5-[carboxy(ethyl)carbamoyl]benzoic acid (CID 91079490) is 2-[2-[carbamimidoyl(phenyl)carbamoyl]-4-ethylphenyl]-5-[carboxy(ethyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-[carbamimidoyl(phenyl)carbamoyl]-4-ethylphenyl]-5-[carboxy(ethyl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[2-[carbamimidoyl(phenyl)carbamoyl]-4-ethylphenyl]-5-[carboxy(ethyl)carbamoyl]benzoic acid is [H]/N=C(\N)N(C(=O)c1cc(CC)ccc1-c1ccc(C(=O)N(CC)C(=O)O)cc1C(=O)O)c1ccccc1.
What is the InChIKey of 2-[2-[carbamimidoyl(phenyl)carbamoyl]-4-ethylphenyl]-5-[carboxy(ethyl)carbamoyl]benzoic acid?
The InChIKey is ALCWMIVQZCDVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O6/c1-3-16-10-12-19(21(14-16)24(33)31(26(28)29)18-8-6-5-7-9-18)20-13-11-17(15-22(20)25(34)35)23(32)30(4-2)27(36)37/h5-15H,3-4H2,1-2H3,(H3,28,29)(H,34,35)(H,36,37).
What are the key properties of 2-[2-[carbamimidoyl(phenyl)carbamoyl]-4-ethylphenyl]-5-[carboxy(ethyl)carbamoyl]benzoic acid?
2-[2-[carbamimidoyl(phenyl)carbamoyl]-4-ethylphenyl]-5-[carboxy(ethyl)carbamoyl]benzoic acid has a molecular weight of 502.53 g/mol, XLogP of 4.29, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carbamimidoyl(phenyl)carbamoyl]-4-ethylphenyl]-5-[carboxy(ethyl)carbamoyl]benzoic acid is sourced from PubChem (CID 91079490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).