2-[2-[(4-carbamimidoylphenyl)carbamoyl]-5-methylthiophen-3-yl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid

C26H28N4O4S — CID 22626015

IUPAC2-[2-[(4-carbamimidoylphenyl)carbamoyl]-5-methylthiophen-3-yl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2sc(C)cc2-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C26H28N4O4S/c1-14-11-19(21(35-14)24(32)30-17-8-5-15(6-9-17)22(27)28)18-10-7-16(12-20(18)25(33)34)23(31)29-13-26(2,3)4/h5-12H,13H2,1-4H3,(H3,27,28)(H,29,31)(H,30,32)(H,33,34)
InChIKeyUNFROBVUKRSUOQ-UHFFFAOYSA-N
MW492.60 g/mol
LogP4.73
Rot. Bonds7

About 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-5-methylthiophen-3-yl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-5-methylthiophen-3-yl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid (PubChem CID 22626015) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-5-methylthiophen-3-yl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-5-methylthiophen-3-yl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
PubChem CID22626015
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-5-methylthiophen-3-yl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2sc(C)cc2-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C26H28N4O4S/c1-14-11-19(21(35-14)24(32)30-17-8-5-15(6-9-17)22(27)28)18-10-7-16(12-20(18)25(33)34)23(31)29-13-26(2,3)4/h5-12H,13H2,1-4H3,(H3,27,28)(H,29,31)(H,30,32)(H,33,34)
InChIKeyUNFROBVUKRSUOQ-UHFFFAOYSA-N
XLogP4.73
TPSA145.37 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.73
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

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
CID 22626008
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]benzoic acid
CID 22626384
5-[(3-amino-2,2-dimethylpropyl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]benzoic acid
CID 22626342
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropoxycarbonyl)benzoic acid
CID 22626057
5-(butylcarbamoyl)-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626158
benzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate
CID 22626574
2-benzyl-6-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-3-(2,2-dimethylpropylcarbamoyl)benzoic acid
CID 22626513
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]-4-(3-methylbut-2-enyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 44592560
5-acetamido-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626009
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-methoxybenzoic acid
CID 22626495
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[2-(hydroxymethyl)thiophen-3-yl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 22336172

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-5-methylthiophen-3-yl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid?
The IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-5-methylthiophen-3-yl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid (CID 22626015) is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-5-methylthiophen-3-yl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-5-methylthiophen-3-yl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid?
The canonical SMILES for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-5-methylthiophen-3-yl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2sc(C)cc2-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-5-methylthiophen-3-yl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid?
The InChIKey is UNFROBVUKRSUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-14-11-19(21(35-14)24(32)30-17-8-5-15(6-9-17)22(27)28)18-10-7-16(12-20(18)25(33)34)23(31)29-13-26(2,3)4/h5-12H,13H2,1-4H3,(H3,27,28)(H,29,31)(H,30,32)(H,33,34).
What are the key properties of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-5-methylthiophen-3-yl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid?
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-5-methylthiophen-3-yl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid has a molecular weight of 492.60 g/mol, XLogP of 4.73, 7 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]-5-methylthiophen-3-yl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid is sourced from PubChem (CID 22626015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).