3-[[4-[[(4-butyl-5-methylcyclohexa-1,3-dien-1-yl)-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid

C32H34N4O3S — CID 67489203

About 3-[[4-[[(4-butyl-5-methylcyclohexa-1,3-dien-1-yl)-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[(4-butyl-5-methylcyclohexa-1,3-dien-1-yl)-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 67489203) has the molecular formula C32H34N4O3S and a molecular weight of 554.72 g/mol. Its IUPAC name is 3-[[4-[[(4-butyl-5-methylcyclohexa-1,3-dien-1-yl)-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[(4-butyl-5-methylcyclohexa-1,3-dien-1-yl)-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 67489203
• Molecular Formula: C32H34N4O3S
• Molecular Weight: 554.72 g/mol
• Exact Mass: 554.24
• IUPAC Name: 3-[[4-[[(4-butyl-5-methylcyclohexa-1,3-dien-1-yl)-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
• SMILES: CCCCC1=CC=C(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3ccc(C#N)cc3)cs2)CC1C
• InChI: InChI=1S/C32H34N4O3S/c1-3-4-5-25-14-15-28(18-22(25)2)36(32-35-29(21-40-32)26-10-6-23(19-33)7-11-26)20-24-8-12-27(13-9-24)31(39)34-17-16-30(37)38/h6-15,21-22H,3-5,16-18,20H2,1-2H3,(H,34,39)(H,37,38)
• InChIKey: JHRHECAEGXFKSK-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 106.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.72
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(4-butyl-5-methylcyclohexa-1,3-dien-1-yl)-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[(4-butyl-5-methylcyclohexa-1,3-dien-1-yl)-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid (CID 67489203) is 3-[[4-[[(4-butyl-5-methylcyclohexa-1,3-dien-1-yl)-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[(4-butyl-5-methylcyclohexa-1,3-dien-1-yl)-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[(4-butyl-5-methylcyclohexa-1,3-dien-1-yl)-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid is CCCCC1=CC=C(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3ccc(C#N)cc3)cs2)CC1C.

What is the InChIKey of 3-[[4-[[(4-butyl-5-methylcyclohexa-1,3-dien-1-yl)-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?

The InChIKey is JHRHECAEGXFKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O3S/c1-3-4-5-25-14-15-28(18-22(25)2)36(32-35-29(21-40-32)26-10-6-23(19-33)7-11-26)20-24-8-12-27(13-9-24)31(39)34-17-16-30(37)38/h6-15,21-22H,3-5,16-18,20H2,1-2H3,(H,34,39)(H,37,38).

What are the key properties of 3-[[4-[[(4-butyl-5-methylcyclohexa-1,3-dien-1-yl)-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?

3-[[4-[[(4-butyl-5-methylcyclohexa-1,3-dien-1-yl)-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 554.72 g/mol, XLogP of 6.93, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[(4-butyl-5-methylcyclohexa-1,3-dien-1-yl)-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67489203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).