4-[[4-carbamoyl-3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-5-yl]carbamoylamino]butanoic acid

C23H24N6O5S — CID 86689228

IUPAC4-[[4-carbamoyl-3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-5-yl]carbamoylamino]butanoic acid
SMILESCc1ccc(NC(=O)Nc2ccc(-c3nsc(NC(=O)NCCCC(=O)O)c3C(N)=O)cc2)cc1
InChIInChI=1S/C23H24N6O5S/c1-13-4-8-15(9-5-13)26-23(34)27-16-10-6-14(7-11-16)19-18(20(24)32)21(35-29-19)28-22(33)25-12-2-3-17(30)31/h4-11H,2-3,12H2,1H3,(H2,24,32)(H,30,31)(H2,25,28,33)(H2,26,27,34)
InChIKeyLUIRMPBUMLMGFN-UHFFFAOYSA-N
MW496.55 g/mol
LogP3.85
Rot. Bonds9

About 4-[[4-carbamoyl-3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-5-yl]carbamoylamino]butanoic acid

4-[[4-carbamoyl-3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-5-yl]carbamoylamino]butanoic acid (PubChem CID 86689228) has the molecular formula C23H24N6O5S and a molecular weight of 496.55 g/mol. Its IUPAC name is 4-[[4-carbamoyl-3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-5-yl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[4-carbamoyl-3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-5-yl]carbamoylamino]butanoic acid
PubChem CID86689228
Molecular FormulaC23H24N6O5S
Molecular Weight496.55 g/mol
Exact Mass496.15
IUPAC Name4-[[4-carbamoyl-3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-5-yl]carbamoylamino]butanoic acid
SMILESCc1ccc(NC(=O)Nc2ccc(-c3nsc(NC(=O)NCCCC(=O)O)c3C(N)=O)cc2)cc1
InChIInChI=1S/C23H24N6O5S/c1-13-4-8-15(9-5-13)26-23(34)27-16-10-6-14(7-11-16)19-18(20(24)32)21(35-29-19)28-22(33)25-12-2-3-17(30)31/h4-11H,2-3,12H2,1H3,(H2,24,32)(H,30,31)(H2,25,28,33)(H2,26,27,34)
InChIKeyLUIRMPBUMLMGFN-UHFFFAOYSA-N
XLogP3.85
TPSA175.54 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 53.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-carbamoyl-3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-5-yl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[4-carbamoyl-3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-5-yl]carbamoylamino]butanoic acid (CID 86689228) is 4-[[4-carbamoyl-3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-5-yl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[4-carbamoyl-3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-5-yl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[4-carbamoyl-3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-5-yl]carbamoylamino]butanoic acid is Cc1ccc(NC(=O)Nc2ccc(-c3nsc(NC(=O)NCCCC(=O)O)c3C(N)=O)cc2)cc1.
What is the InChIKey of 4-[[4-carbamoyl-3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-5-yl]carbamoylamino]butanoic acid?
The InChIKey is LUIRMPBUMLMGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O5S/c1-13-4-8-15(9-5-13)26-23(34)27-16-10-6-14(7-11-16)19-18(20(24)32)21(35-29-19)28-22(33)25-12-2-3-17(30)31/h4-11H,2-3,12H2,1H3,(H2,24,32)(H,30,31)(H2,25,28,33)(H2,26,27,34).
What are the key properties of 4-[[4-carbamoyl-3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-5-yl]carbamoylamino]butanoic acid?
4-[[4-carbamoyl-3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-5-yl]carbamoylamino]butanoic acid has a molecular weight of 496.55 g/mol, XLogP of 3.85, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-carbamoyl-3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-5-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 86689228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).