3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butyl-1,3,4-thiadiazole-2-carbonyl)amino]propanoic acid

C30H33N5O3S — CID 123754429

About 3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butyl-1,3,4-thiadiazole-2-carbonyl)amino]propanoic acid

3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butyl-1,3,4-thiadiazole-2-carbonyl)amino]propanoic acid (PubChem CID 123754429) has the molecular formula C30H33N5O3S and a molecular weight of 543.69 g/mol. Its IUPAC name is 3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butyl-1,3,4-thiadiazole-2-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butyl-1,3,4-thiadiazole-2-carbonyl)amino]propanoic acid
• PubChem CID: 123754429
• Molecular Formula: C30H33N5O3S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.23
• IUPAC Name: 3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butyl-1,3,4-thiadiazole-2-carbonyl)amino]propanoic acid
• SMILES: CC(C)(C)c1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4nnc(C(C)(C)C)s4)C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C30H33N5O3S/c1-29(2,3)22-13-11-19(12-14-22)21-16-31-24(32-17-21)20-9-7-18(8-10-20)15-23(27(37)38)33-25(36)26-34-35-28(39-26)30(4,5)6/h7-14,16-17,23H,15H2,1-6H3,(H,33,36)(H,37,38)
• InChIKey: LCCSJKFICDQHGA-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 117.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butyl-1,3,4-thiadiazole-2-carbonyl)amino]propanoic acid?

The IUPAC name of 3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butyl-1,3,4-thiadiazole-2-carbonyl)amino]propanoic acid (CID 123754429) is 3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butyl-1,3,4-thiadiazole-2-carbonyl)amino]propanoic acid.

What is the SMILES notation for 3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butyl-1,3,4-thiadiazole-2-carbonyl)amino]propanoic acid?

The canonical SMILES for 3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butyl-1,3,4-thiadiazole-2-carbonyl)amino]propanoic acid is CC(C)(C)c1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4nnc(C(C)(C)C)s4)C(=O)O)cc3)nc2)cc1.

What is the InChIKey of 3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butyl-1,3,4-thiadiazole-2-carbonyl)amino]propanoic acid?

The InChIKey is LCCSJKFICDQHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3S/c1-29(2,3)22-13-11-19(12-14-22)21-16-31-24(32-17-21)20-9-7-18(8-10-20)15-23(27(37)38)33-25(36)26-34-35-28(39-26)30(4,5)6/h7-14,16-17,23H,15H2,1-6H3,(H,33,36)(H,37,38).

What are the key properties of 3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butyl-1,3,4-thiadiazole-2-carbonyl)amino]propanoic acid?

3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butyl-1,3,4-thiadiazole-2-carbonyl)amino]propanoic acid has a molecular weight of 543.69 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butyl-1,3,4-thiadiazole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 123754429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).