2-methyl-2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylphenyl)butyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid

C26H37N3O3S2 — CID 57481412

About 2-methyl-2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylphenyl)butyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid

2-methyl-2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylphenyl)butyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid (PubChem CID 57481412) has the molecular formula C26H37N3O3S2 and a molecular weight of 503.73 g/mol. Its IUPAC name is 2-methyl-2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylphenyl)butyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylphenyl)butyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid
• PubChem CID: 57481412
• Molecular Formula: C26H37N3O3S2
• Molecular Weight: 503.73 g/mol
• Exact Mass: 503.23
• IUPAC Name: 2-methyl-2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylphenyl)butyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid
• SMILES: Cc1ccc(CCCCN(C(=O)Nc2ncc(SC(C)(C)C(=O)O)s2)C2CCC(C)CC2)cc1
• InChI: InChI=1S/C26H37N3O3S2/c1-18-8-12-20(13-9-18)7-5-6-16-29(21-14-10-19(2)11-15-21)25(32)28-24-27-17-22(33-24)34-26(3,4)23(30)31/h8-9,12-13,17,19,21H,5-7,10-11,14-16H2,1-4H3,(H,30,31)(H,27,28,32)
• InChIKey: DTPVVRMFOJGJOV-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.73
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylphenyl)butyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid?

The IUPAC name of 2-methyl-2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylphenyl)butyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid (CID 57481412) is 2-methyl-2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylphenyl)butyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid.

What is the SMILES notation for 2-methyl-2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylphenyl)butyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid?

The canonical SMILES for 2-methyl-2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylphenyl)butyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid is Cc1ccc(CCCCN(C(=O)Nc2ncc(SC(C)(C)C(=O)O)s2)C2CCC(C)CC2)cc1.

What is the InChIKey of 2-methyl-2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylphenyl)butyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid?

The InChIKey is DTPVVRMFOJGJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O3S2/c1-18-8-12-20(13-9-18)7-5-6-16-29(21-14-10-19(2)11-15-21)25(32)28-24-27-17-22(33-24)34-26(3,4)23(30)31/h8-9,12-13,17,19,21H,5-7,10-11,14-16H2,1-4H3,(H,30,31)(H,27,28,32).

What are the key properties of 2-methyl-2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylphenyl)butyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid?

2-methyl-2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylphenyl)butyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid has a molecular weight of 503.73 g/mol, XLogP of 6.84, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylphenyl)butyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 57481412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).