2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-pyridin-4-ylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid

C31H29N5O4 — CID 22336121

IUPAC2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-pyridin-4-ylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(-c3ccncc3)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C31H29N5O4/c1-18(2)17-35-29(37)22-6-10-25(27(16-22)31(39)40)24-9-5-21(19-11-13-34-14-12-19)15-26(24)30(38)36-23-7-3-20(4-8-23)28(32)33/h3-16,18H,17H2,1-2H3,(H3,32,33)(H,35,37)(H,36,38)(H,39,40)
InChIKeyYGUNDOMQXJSNFY-UHFFFAOYSA-N
MW535.60 g/mol
LogP5.04
Rot. Bonds9

About 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-pyridin-4-ylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-pyridin-4-ylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid (PubChem CID 22336121) has the molecular formula C31H29N5O4 and a molecular weight of 535.60 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-pyridin-4-ylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-pyridin-4-ylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
PubChem CID22336121
Molecular FormulaC31H29N5O4
Molecular Weight535.60 g/mol
Exact Mass535.22
IUPAC Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-pyridin-4-ylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(-c3ccncc3)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C31H29N5O4/c1-18(2)17-35-29(37)22-6-10-25(27(16-22)31(39)40)24-9-5-21(19-11-13-34-14-12-19)15-26(24)30(38)36-23-7-3-20(4-8-23)28(32)33/h3-16,18H,17H2,1-2H3,(H3,32,33)(H,35,37)(H,36,38)(H,39,40)
InChIKeyYGUNDOMQXJSNFY-UHFFFAOYSA-N
XLogP5.04
TPSA158.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.60
LogP ≤ 55.04
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-pyridin-4-ylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-pyridin-4-ylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid (CID 22336121) is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-pyridin-4-ylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-pyridin-4-ylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The canonical SMILES for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-pyridin-4-ylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2cc(-c3ccncc3)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-pyridin-4-ylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The InChIKey is YGUNDOMQXJSNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O4/c1-18(2)17-35-29(37)22-6-10-25(27(16-22)31(39)40)24-9-5-21(19-11-13-34-14-12-19)15-26(24)30(38)36-23-7-3-20(4-8-23)28(32)33/h3-16,18H,17H2,1-2H3,(H3,32,33)(H,35,37)(H,36,38)(H,39,40).
What are the key properties of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-pyridin-4-ylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-pyridin-4-ylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid has a molecular weight of 535.60 g/mol, XLogP of 5.04, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-pyridin-4-ylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid is sourced from PubChem (CID 22336121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).