2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1-methylpyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid

C31H31N5O4 — CID 44592765

IUPAC2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1-methylpyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(-c3cccn3C)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C31H31N5O4/c1-18(2)17-34-29(37)21-9-13-24(26(16-21)31(39)40)23-12-8-20(27-5-4-14-36(27)3)15-25(23)30(38)35-22-10-6-19(7-11-22)28(32)33/h4-16,18H,17H2,1-3H3,(H3,32,33)(H,34,37)(H,35,38)(H,39,40)
InChIKeySYSCAMXJUQSOPK-UHFFFAOYSA-N
MW537.62 g/mol
LogP4.98
Rot. Bonds9

About 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1-methylpyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1-methylpyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid (PubChem CID 44592765) has the molecular formula C31H31N5O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1-methylpyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1-methylpyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
PubChem CID44592765
Molecular FormulaC31H31N5O4
Molecular Weight537.62 g/mol
Exact Mass537.24
IUPAC Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1-methylpyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(-c3cccn3C)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C31H31N5O4/c1-18(2)17-34-29(37)21-9-13-24(26(16-21)31(39)40)23-12-8-20(27-5-4-14-36(27)3)15-25(23)30(38)35-22-10-6-19(7-11-22)28(32)33/h4-16,18H,17H2,1-3H3,(H3,32,33)(H,34,37)(H,35,38)(H,39,40)
InChIKeySYSCAMXJUQSOPK-UHFFFAOYSA-N
XLogP4.98
TPSA150.30 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 54.98
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

Substituted biphenyl derivative, 36x
CID 22336121
Substituted biphenyl derivative, 36af
CID 22336174
Substituted biphenyl derivative, 36ad
CID 22336181
Substituted biphenyl derivative, 36y
CID 44592693
4'-((5-(benzylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233003
3-[[3-[2-(Aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoic acid
CID 118737336
4''-((2-methyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233001
(S)-4'-((5-((1-(4-nitrophenyl)ethyl)carbamoyl)-1H-indol-1-yl)methyl)-(1,1'-biphenyl)-2-carboxylic acid
CID 50919249
(S)-4'-((5-((1-(3-isopropylphenyl)ethyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid
CID 53362000
2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 53362018
(S)-4'-((5-((1-(3-isopropylphenyl)pentyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid
CID 53389234
(S)-4'-((5-((1-(3-isopropylphenyl)-2-methylpropyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid
CID 53389244

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1-methylpyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1-methylpyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid (CID 44592765) is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1-methylpyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1-methylpyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The canonical SMILES for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1-methylpyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2cc(-c3cccn3C)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1-methylpyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The InChIKey is SYSCAMXJUQSOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O4/c1-18(2)17-34-29(37)21-9-13-24(26(16-21)31(39)40)23-12-8-20(27-5-4-14-36(27)3)15-25(23)30(38)35-22-10-6-19(7-11-22)28(32)33/h4-16,18H,17H2,1-3H3,(H3,32,33)(H,34,37)(H,35,38)(H,39,40).
What are the key properties of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1-methylpyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1-methylpyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid has a molecular weight of 537.62 g/mol, XLogP of 4.98, 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-(1-methylpyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid is sourced from PubChem (CID 44592765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).