3-[[4-[[cyclohexyl-[2-methyl-5-[6-(2-methylsulfanylethoxy)-3-pyridinyl]furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid

C30H37N3O5S — CID 68512171

About 3-[[4-[[cyclohexyl-[2-methyl-5-[6-(2-methylsulfanylethoxy)-3-pyridinyl]furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid

3-[[4-[[cyclohexyl-[2-methyl-5-[6-(2-methylsulfanylethoxy)-3-pyridinyl]furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid (PubChem CID 68512171) has the molecular formula C30H37N3O5S and a molecular weight of 551.71 g/mol. Its IUPAC name is 3-[[4-[[cyclohexyl-[2-methyl-5-[6-(2-methylsulfanylethoxy)-3-pyridinyl]furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[cyclohexyl-[2-methyl-5-[6-(2-methylsulfanylethoxy)-3-pyridinyl]furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid
• PubChem CID: 68512171
• Molecular Formula: C30H37N3O5S
• Molecular Weight: 551.71 g/mol
• Exact Mass: 551.25
• IUPAC Name: 3-[[4-[[cyclohexyl-[2-methyl-5-[6-(2-methylsulfanylethoxy)-3-pyridinyl]furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid
• SMILES: CSCCOc1ccc(-c2cc(C(Nc3ccc(C(=O)NCCC(=O)O)cc3)C3CCCCC3)c(C)o2)cn1
• InChI: InChI=1S/C30H37N3O5S/c1-20-25(18-26(38-20)23-10-13-27(32-19-23)37-16-17-39-2)29(21-6-4-3-5-7-21)33-24-11-8-22(9-12-24)30(36)31-15-14-28(34)35/h8-13,18-19,21,29,33H,3-7,14-17H2,1-2H3,(H,31,36)(H,34,35)
• InChIKey: SBZCUENLOOIKLX-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 113.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.71
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[cyclohexyl-[2-methyl-5-[6-(2-methylsulfanylethoxy)-3-pyridinyl]furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[cyclohexyl-[2-methyl-5-[6-(2-methylsulfanylethoxy)-3-pyridinyl]furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid (CID 68512171) is 3-[[4-[[cyclohexyl-[2-methyl-5-[6-(2-methylsulfanylethoxy)-3-pyridinyl]furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[cyclohexyl-[2-methyl-5-[6-(2-methylsulfanylethoxy)-3-pyridinyl]furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[cyclohexyl-[2-methyl-5-[6-(2-methylsulfanylethoxy)-3-pyridinyl]furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid is CSCCOc1ccc(-c2cc(C(Nc3ccc(C(=O)NCCC(=O)O)cc3)C3CCCCC3)c(C)o2)cn1.

What is the InChIKey of 3-[[4-[[cyclohexyl-[2-methyl-5-[6-(2-methylsulfanylethoxy)-3-pyridinyl]furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid?

The InChIKey is SBZCUENLOOIKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O5S/c1-20-25(18-26(38-20)23-10-13-27(32-19-23)37-16-17-39-2)29(21-6-4-3-5-7-21)33-24-11-8-22(9-12-24)30(36)31-15-14-28(34)35/h8-13,18-19,21,29,33H,3-7,14-17H2,1-2H3,(H,31,36)(H,34,35).

What are the key properties of 3-[[4-[[cyclohexyl-[2-methyl-5-[6-(2-methylsulfanylethoxy)-3-pyridinyl]furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid?

3-[[4-[[cyclohexyl-[2-methyl-5-[6-(2-methylsulfanylethoxy)-3-pyridinyl]furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 551.71 g/mol, XLogP of 6.33, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[cyclohexyl-[2-methyl-5-[6-(2-methylsulfanylethoxy)-3-pyridinyl]furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 68512171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).