5-(butylcarbamoyl)-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid

C26H26N4O4 — CID 22626158

IUPAC5-(butylcarbamoyl)-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2ccc(C(=O)NCCCC)cc2C(=O)O)cc1
InChIInChI=1S/C26H26N4O4/c1-2-3-14-29-24(31)17-10-13-20(22(15-17)26(33)34)19-6-4-5-7-21(19)25(32)30-18-11-8-16(9-12-18)23(27)28/h4-13,15H,2-3,14H2,1H3,(H3,27,28)(H,29,31)(H,30,32)(H,33,34)
InChIKeyDKXAXAMEBCWDPP-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.12
Rot. Bonds9

About 5-(butylcarbamoyl)-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid

5-(butylcarbamoyl)-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid (PubChem CID 22626158) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 5-(butylcarbamoyl)-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name5-(butylcarbamoyl)-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
PubChem CID22626158
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name5-(butylcarbamoyl)-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2ccc(C(=O)NCCCC)cc2C(=O)O)cc1
InChIInChI=1S/C26H26N4O4/c1-2-3-14-29-24(31)17-10-13-20(22(15-17)26(33)34)19-6-4-5-7-21(19)25(32)30-18-11-8-16(9-12-18)23(27)28/h4-13,15H,2-3,14H2,1H3,(H3,27,28)(H,29,31)(H,30,32)(H,33,34)
InChIKeyDKXAXAMEBCWDPP-UHFFFAOYSA-N
XLogP4.12
TPSA145.37 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-acetamido-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626009
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-methoxybenzoic acid
CID 22626495
2-[[4-(butylcarbamoyl)phenyl]carbamoyl]benzoic acid
CID 17195127
ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 18685481
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 22626171
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylcarbamoyl]benzoic acid
CID 22626139
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-4-chlorobenzoic acid
CID 22626426
2-[4-bromo-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626239
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(methylaminomethyl)phenyl]benzoic acid
CID 22626541
2-[4-acetyloxy-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 139928723
methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]benzoate
CID 18685498
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-phenylmethoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 20631503

Frequently Asked Questions

What is the IUPAC name of 5-(butylcarbamoyl)-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid?
The IUPAC name of 5-(butylcarbamoyl)-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid (CID 22626158) is 5-(butylcarbamoyl)-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 5-(butylcarbamoyl)-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid?
The canonical SMILES for 5-(butylcarbamoyl)-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2ccc(C(=O)NCCCC)cc2C(=O)O)cc1.
What is the InChIKey of 5-(butylcarbamoyl)-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid?
The InChIKey is DKXAXAMEBCWDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-2-3-14-29-24(31)17-10-13-20(22(15-17)26(33)34)19-6-4-5-7-21(19)25(32)30-18-11-8-16(9-12-18)23(27)28/h4-13,15H,2-3,14H2,1H3,(H3,27,28)(H,29,31)(H,30,32)(H,33,34).
What are the key properties of 5-(butylcarbamoyl)-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid?
5-(butylcarbamoyl)-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid has a molecular weight of 458.52 g/mol, XLogP of 4.12, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylcarbamoyl)-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 22626158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).