3-[2-[3-methyl-1-[[2-[3-methyl-4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]butyl]-1,3-thiazol-4-yl]propanoic acid

C26H31N5O4S — CID 18313970

About 3-[2-[3-methyl-1-[[2-[3-methyl-4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]butyl]-1,3-thiazol-4-yl]propanoic acid

3-[2-[3-methyl-1-[[2-[3-methyl-4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]butyl]-1,3-thiazol-4-yl]propanoic acid (PubChem CID 18313970) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is 3-[2-[3-methyl-1-[[2-[3-methyl-4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]butyl]-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-methyl-1-[[2-[3-methyl-4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]butyl]-1,3-thiazol-4-yl]propanoic acid
• PubChem CID: 18313970
• Molecular Formula: C26H31N5O4S
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.21
• IUPAC Name: 3-[2-[3-methyl-1-[[2-[3-methyl-4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]butyl]-1,3-thiazol-4-yl]propanoic acid
• SMILES: Cc1cc(CC(=O)NC(CC(C)C)c2nc(CCC(=O)O)cs2)ccc1NC(=O)Nc1ccccn1
• InChI: InChI=1S/C26H31N5O4S/c1-16(2)12-21(25-28-19(15-36-25)8-10-24(33)34)29-23(32)14-18-7-9-20(17(3)13-18)30-26(35)31-22-6-4-5-11-27-22/h4-7,9,11,13,15-16,21H,8,10,12,14H2,1-3H3,(H,29,32)(H,33,34)(H2,27,30,31,35)
• InChIKey: OFSCUBVCWTWKBD-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 133.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-methyl-1-[[2-[3-methyl-4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]butyl]-1,3-thiazol-4-yl]propanoic acid?

The IUPAC name of 3-[2-[3-methyl-1-[[2-[3-methyl-4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]butyl]-1,3-thiazol-4-yl]propanoic acid (CID 18313970) is 3-[2-[3-methyl-1-[[2-[3-methyl-4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]butyl]-1,3-thiazol-4-yl]propanoic acid.

What is the SMILES notation for 3-[2-[3-methyl-1-[[2-[3-methyl-4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]butyl]-1,3-thiazol-4-yl]propanoic acid?

The canonical SMILES for 3-[2-[3-methyl-1-[[2-[3-methyl-4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]butyl]-1,3-thiazol-4-yl]propanoic acid is Cc1cc(CC(=O)NC(CC(C)C)c2nc(CCC(=O)O)cs2)ccc1NC(=O)Nc1ccccn1.

What is the InChIKey of 3-[2-[3-methyl-1-[[2-[3-methyl-4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]butyl]-1,3-thiazol-4-yl]propanoic acid?

The InChIKey is OFSCUBVCWTWKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-16(2)12-21(25-28-19(15-36-25)8-10-24(33)34)29-23(32)14-18-7-9-20(17(3)13-18)30-26(35)31-22-6-4-5-11-27-22/h4-7,9,11,13,15-16,21H,8,10,12,14H2,1-3H3,(H,29,32)(H,33,34)(H2,27,30,31,35).

What are the key properties of 3-[2-[3-methyl-1-[[2-[3-methyl-4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]butyl]-1,3-thiazol-4-yl]propanoic acid?

3-[2-[3-methyl-1-[[2-[3-methyl-4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]butyl]-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 509.63 g/mol, XLogP of 4.95, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-methyl-1-[[2-[3-methyl-4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]butyl]-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 18313970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).