3-[[4-carbamoyl-3-[2-methyl-4-(phenylcarbamoylamino)phenyl]-1,2-thiazol-5-yl]carbamoylamino]propanoic acid

C22H22N6O5S — CID 71621150

IUPAC3-[[4-carbamoyl-3-[2-methyl-4-(phenylcarbamoylamino)phenyl]-1,2-thiazol-5-yl]carbamoylamino]propanoic acid
SMILESCc1cc(NC(=O)Nc2ccccc2)ccc1-c1nsc(NC(=O)NCCC(=O)O)c1C(N)=O
InChIInChI=1S/C22H22N6O5S/c1-12-11-14(26-22(33)25-13-5-3-2-4-6-13)7-8-15(12)18-17(19(23)31)20(34-28-18)27-21(32)24-10-9-16(29)30/h2-8,11H,9-10H2,1H3,(H2,23,31)(H,29,30)(H2,24,27,32)(H2,25,26,33)
InChIKeyIKAHITUCYMQCPQ-UHFFFAOYSA-N
MW482.52 g/mol
LogP3.46
Rot. Bonds8

About 3-[[4-carbamoyl-3-[2-methyl-4-(phenylcarbamoylamino)phenyl]-1,2-thiazol-5-yl]carbamoylamino]propanoic acid

3-[[4-carbamoyl-3-[2-methyl-4-(phenylcarbamoylamino)phenyl]-1,2-thiazol-5-yl]carbamoylamino]propanoic acid (PubChem CID 71621150) has the molecular formula C22H22N6O5S and a molecular weight of 482.52 g/mol. Its IUPAC name is 3-[[4-carbamoyl-3-[2-methyl-4-(phenylcarbamoylamino)phenyl]-1,2-thiazol-5-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-carbamoyl-3-[2-methyl-4-(phenylcarbamoylamino)phenyl]-1,2-thiazol-5-yl]carbamoylamino]propanoic acid
PubChem CID71621150
Molecular FormulaC22H22N6O5S
Molecular Weight482.52 g/mol
Exact Mass482.14
IUPAC Name3-[[4-carbamoyl-3-[2-methyl-4-(phenylcarbamoylamino)phenyl]-1,2-thiazol-5-yl]carbamoylamino]propanoic acid
SMILESCc1cc(NC(=O)Nc2ccccc2)ccc1-c1nsc(NC(=O)NCCC(=O)O)c1C(N)=O
InChIInChI=1S/C22H22N6O5S/c1-12-11-14(26-22(33)25-13-5-3-2-4-6-13)7-8-15(12)18-17(19(23)31)20(34-28-18)27-21(32)24-10-9-16(29)30/h2-8,11H,9-10H2,1H3,(H2,23,31)(H,29,30)(H2,24,27,32)(H2,25,26,33)
InChIKeyIKAHITUCYMQCPQ-UHFFFAOYSA-N
XLogP3.46
TPSA175.54 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.52
LogP ≤ 53.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-carbamoyl-3-[2-methyl-4-(phenylcarbamoylamino)phenyl]-1,2-thiazol-5-yl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[4-carbamoyl-3-[2-methyl-4-(phenylcarbamoylamino)phenyl]-1,2-thiazol-5-yl]carbamoylamino]propanoic acid (CID 71621150) is 3-[[4-carbamoyl-3-[2-methyl-4-(phenylcarbamoylamino)phenyl]-1,2-thiazol-5-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[4-carbamoyl-3-[2-methyl-4-(phenylcarbamoylamino)phenyl]-1,2-thiazol-5-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[4-carbamoyl-3-[2-methyl-4-(phenylcarbamoylamino)phenyl]-1,2-thiazol-5-yl]carbamoylamino]propanoic acid is Cc1cc(NC(=O)Nc2ccccc2)ccc1-c1nsc(NC(=O)NCCC(=O)O)c1C(N)=O.
What is the InChIKey of 3-[[4-carbamoyl-3-[2-methyl-4-(phenylcarbamoylamino)phenyl]-1,2-thiazol-5-yl]carbamoylamino]propanoic acid?
The InChIKey is IKAHITUCYMQCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O5S/c1-12-11-14(26-22(33)25-13-5-3-2-4-6-13)7-8-15(12)18-17(19(23)31)20(34-28-18)27-21(32)24-10-9-16(29)30/h2-8,11H,9-10H2,1H3,(H2,23,31)(H,29,30)(H2,24,27,32)(H2,25,26,33).
What are the key properties of 3-[[4-carbamoyl-3-[2-methyl-4-(phenylcarbamoylamino)phenyl]-1,2-thiazol-5-yl]carbamoylamino]propanoic acid?
3-[[4-carbamoyl-3-[2-methyl-4-(phenylcarbamoylamino)phenyl]-1,2-thiazol-5-yl]carbamoylamino]propanoic acid has a molecular weight of 482.52 g/mol, XLogP of 3.46, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-carbamoyl-3-[2-methyl-4-(phenylcarbamoylamino)phenyl]-1,2-thiazol-5-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 71621150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).