2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(furan-3-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid

C30H28N4O5 — CID 22336143

IUPAC2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(furan-3-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(-c3ccoc3)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C30H28N4O5/c1-17(2)15-33-28(35)20-6-10-24(26(14-20)30(37)38)23-9-5-19(21-11-12-39-16-21)13-25(23)29(36)34-22-7-3-18(4-8-22)27(31)32/h3-14,16-17H,15H2,1-2H3,(H3,31,32)(H,33,35)(H,34,36)(H,37,38)
InChIKeyQAIZMIBCSNGQKN-UHFFFAOYSA-N
MW524.58 g/mol
LogP5.23
Rot. Bonds9

About 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(furan-3-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(furan-3-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid (PubChem CID 22336143) has the molecular formula C30H28N4O5 and a molecular weight of 524.58 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(furan-3-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(furan-3-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
PubChem CID22336143
Molecular FormulaC30H28N4O5
Molecular Weight524.58 g/mol
Exact Mass524.21
IUPAC Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(furan-3-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(-c3ccoc3)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C30H28N4O5/c1-17(2)15-33-28(35)20-6-10-24(26(14-20)30(37)38)23-9-5-19(21-11-12-39-16-21)13-25(23)29(36)34-22-7-3-18(4-8-22)27(31)32/h3-14,16-17H,15H2,1-2H3,(H3,31,32)(H,33,35)(H,34,36)(H,37,38)
InChIKeyQAIZMIBCSNGQKN-UHFFFAOYSA-N
XLogP5.23
TPSA158.51 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 55.23
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, 21
CID 17809181
Substituted biphenyl derivative, 24
CID 17809213
Substituted biphenyl derivative, 36aq
CID 22336146
Substituted biphenyl derivative, 36q
CID 22336148
Substituted biphenyl derivative, 36v
CID 22336153
Substituted biphenyl derivative, 36p
CID 22336158
Substituted biphenyl derivative, 36b
CID 22336163
Substituted biphenyl derivative, 36d
CID 22336180
Substituted biphenyl derivative, 36n
CID 44188281
Substituted biphenyl derivative, 36k
CID 44592560
Substituted biphenyl derivative, 36l
CID 44592561
Substituted biphenyl derivative, 36o
CID 44592593

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(furan-3-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(furan-3-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid (CID 22336143) is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(furan-3-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(furan-3-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The canonical SMILES for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(furan-3-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2cc(-c3ccoc3)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(furan-3-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The InChIKey is QAIZMIBCSNGQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O5/c1-17(2)15-33-28(35)20-6-10-24(26(14-20)30(37)38)23-9-5-19(21-11-12-39-16-21)13-25(23)29(36)34-22-7-3-18(4-8-22)27(31)32/h3-14,16-17H,15H2,1-2H3,(H3,31,32)(H,33,35)(H,34,36)(H,37,38).
What are the key properties of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(furan-3-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(furan-3-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid has a molecular weight of 524.58 g/mol, XLogP of 5.23, 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-(furan-3-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid is sourced from PubChem (CID 22336143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).