2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-prop-1-ynylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid

C29H28N4O4 — CID 22336133

IUPAC2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-prop-1-ynylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(C#CC)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C29H28N4O4/c1-4-5-18-6-12-22(24(14-18)28(35)33-21-10-7-19(8-11-21)26(30)31)23-13-9-20(15-25(23)29(36)37)27(34)32-16-17(2)3/h6-15,17H,16H2,1-3H3,(H3,30,31)(H,32,34)(H,33,35)(H,36,37)
InChIKeyFNPAYHPYLXUHPD-UHFFFAOYSA-N
MW496.57 g/mol
LogP4.35
Rot. Bonds8

About 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-prop-1-ynylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-prop-1-ynylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid (PubChem CID 22336133) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-prop-1-ynylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-prop-1-ynylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
PubChem CID22336133
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-prop-1-ynylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(C#CC)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C29H28N4O4/c1-4-5-18-6-12-22(24(14-18)28(35)33-21-10-7-19(8-11-21)26(30)31)23-13-9-20(15-25(23)29(36)37)27(34)32-16-17(2)3/h6-15,17H,16H2,1-3H3,(H3,30,31)(H,32,34)(H,33,35)(H,36,37)
InChIKeyFNPAYHPYLXUHPD-UHFFFAOYSA-N
XLogP4.35
TPSA145.37 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-prop-1-ynylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Substituted biphenyl derivative, 21
CID 17809181
Substituted biphenyl derivative, 24
CID 17809213
Substituted biphenyl derivative, 36an
CID 20631502
Substituted biphenyl derivative, 36x
CID 22336121
Substituted biphenyl derivative, 36aj
CID 22336127
Substituted biphenyl derivative, 36r
CID 22336129
Substituted biphenyl derivative, 36ag
CID 22336142
Substituted biphenyl derivative, 36q
CID 22336148
Substituted biphenyl derivative, 36z
CID 22336150
Substituted biphenyl derivative, 36aa
CID 22336151
Substituted biphenyl derivative, 36v
CID 22336153
Substituted biphenyl derivative, 36p
CID 22336158

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-prop-1-ynylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-prop-1-ynylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid (CID 22336133) is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-prop-1-ynylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-prop-1-ynylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The canonical SMILES for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-prop-1-ynylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2cc(C#CC)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-prop-1-ynylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The InChIKey is FNPAYHPYLXUHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-4-5-18-6-12-22(24(14-18)28(35)33-21-10-7-19(8-11-21)26(30)31)23-13-9-20(15-25(23)29(36)37)27(34)32-16-17(2)3/h6-15,17H,16H2,1-3H3,(H3,30,31)(H,32,34)(H,33,35)(H,36,37).
What are the key properties of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-prop-1-ynylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-prop-1-ynylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid has a molecular weight of 496.57 g/mol, XLogP of 4.35, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-prop-1-ynylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid is sourced from PubChem (CID 22336133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).