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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Related Compounds

4-(5,6-Dihydro-5,5-dimethyl-8-(quinolin-3-yl)naphthalen-2-carboxamido)benzoic acid
CID 445091
Substituted biphenyl derivative, 21
CID 17809181
Substituted biphenyl derivative, 36i
CID 22336133
Substituted biphenyl derivative, 36v
CID 22336153
Substituted biphenyl derivative, 36b
CID 22336163
Substituted biphenyl derivative, 36af
CID 22336174
Substituted biphenyl derivative, 36d
CID 22336180
Substituted biphenyl derivative, 36ad
CID 22336181
Methyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate
CID 71283262
Substituted biphenyl derivative, 36n
CID 44188281
Substituted biphenyl derivative, 36k
CID 44592560
Substituted biphenyl derivative, 36l
CID 44592561

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).