2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1,3-thiazol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid

C29H27N5O4S — CID 22336174

IUPAC2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1,3-thiazol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(-c3nccs3)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C29H27N5O4S/c1-16(2)15-33-26(35)18-5-9-22(24(13-18)29(37)38)21-10-6-19(28-32-11-12-39-28)14-23(21)27(36)34-20-7-3-17(4-8-20)25(30)31/h3-14,16H,15H2,1-2H3,(H3,30,31)(H,33,35)(H,34,36)(H,37,38)
InChIKeyJHMLZMRJAKCEAM-UHFFFAOYSA-N
MW541.63 g/mol
LogP5.10
Rot. Bonds9

About 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1,3-thiazol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1,3-thiazol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid (PubChem CID 22336174) has the molecular formula C29H27N5O4S and a molecular weight of 541.63 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1,3-thiazol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1,3-thiazol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
PubChem CID22336174
Molecular FormulaC29H27N5O4S
Molecular Weight541.63 g/mol
Exact Mass541.18
IUPAC Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1,3-thiazol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(-c3nccs3)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C29H27N5O4S/c1-16(2)15-33-26(35)18-5-9-22(24(13-18)29(37)38)21-10-6-19(28-32-11-12-39-28)14-23(21)27(36)34-20-7-3-17(4-8-20)25(30)31/h3-14,16H,15H2,1-2H3,(H3,30,31)(H,33,35)(H,34,36)(H,37,38)
InChIKeyJHMLZMRJAKCEAM-UHFFFAOYSA-N
XLogP5.10
TPSA158.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.63
LogP ≤ 55.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1,3-thiazol-2-yl)phenyl]-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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1,3-thiazol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1,3-thiazol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid (CID 22336174) is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1,3-thiazol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1,3-thiazol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The canonical SMILES for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1,3-thiazol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2cc(-c3nccs3)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1,3-thiazol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The InChIKey is JHMLZMRJAKCEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O4S/c1-16(2)15-33-26(35)18-5-9-22(24(13-18)29(37)38)21-10-6-19(28-32-11-12-39-28)14-23(21)27(36)34-20-7-3-17(4-8-20)25(30)31/h3-14,16H,15H2,1-2H3,(H3,30,31)(H,33,35)(H,34,36)(H,37,38).
What are the key properties of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1,3-thiazol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1,3-thiazol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid has a molecular weight of 541.63 g/mol, XLogP of 5.10, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1,3-thiazol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid is sourced from PubChem (CID 22336174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).