3-[[4-[[N-[(4-butoxy-3-methylsulfinylphenyl)carbamoyl]-4-(4-tert-butylcyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid

C39H47F2N3O6S — CID 23526655

About 3-[[4-[[N-[(4-butoxy-3-methylsulfinylphenyl)carbamoyl]-4-(4-tert-butylcyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid

3-[[4-[[N-[(4-butoxy-3-methylsulfinylphenyl)carbamoyl]-4-(4-tert-butylcyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid (PubChem CID 23526655) has the molecular formula C39H47F2N3O6S and a molecular weight of 723.88 g/mol. Its IUPAC name is 3-[[4-[[N-[(4-butoxy-3-methylsulfinylphenyl)carbamoyl]-4-(4-tert-butylcyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[N-[(4-butoxy-3-methylsulfinylphenyl)carbamoyl]-4-(4-tert-butylcyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
• PubChem CID: 23526655
• Molecular Formula: C39H47F2N3O6S
• Molecular Weight: 723.88 g/mol
• Exact Mass: 723.32
• IUPAC Name: 3-[[4-[[N-[(4-butoxy-3-methylsulfinylphenyl)carbamoyl]-4-(4-tert-butylcyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
• SMILES: CCCCOc1ccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)(F)C(=O)O)cc2)c2ccc(C3=CCC(C(C)(C)C)CC3)cc2)cc1S(C)=O
• InChI: InChI=1S/C39H47F2N3O6S/c1-6-7-22-50-33-21-18-31(23-34(33)51(5)49)43-37(48)44(24-26-8-10-29(11-9-26)35(45)42-25-39(40,41)36(46)47)32-19-14-28(15-20-32)27-12-16-30(17-13-27)38(2,3)4/h8-12,14-15,18-21,23,30H,6-7,13,16-17,22,24-25H2,1-5H3,(H,42,45)(H,43,48)(H,46,47)
• InChIKey: VYFKRGINUIDNBA-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.88
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	3
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 3-[[4-[[N-[(4-butoxy-3-methylsulfinylphenyl)carbamoyl]-4-(4-tert-butylcyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?

The IUPAC name of 3-[[4-[[N-[(4-butoxy-3-methylsulfinylphenyl)carbamoyl]-4-(4-tert-butylcyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid (CID 23526655) is 3-[[4-[[N-[(4-butoxy-3-methylsulfinylphenyl)carbamoyl]-4-(4-tert-butylcyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid.

What is the SMILES notation for 3-[[4-[[N-[(4-butoxy-3-methylsulfinylphenyl)carbamoyl]-4-(4-tert-butylcyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?

The canonical SMILES for 3-[[4-[[N-[(4-butoxy-3-methylsulfinylphenyl)carbamoyl]-4-(4-tert-butylcyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid is CCCCOc1ccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)(F)C(=O)O)cc2)c2ccc(C3=CCC(C(C)(C)C)CC3)cc2)cc1S(C)=O.

What is the InChIKey of 3-[[4-[[N-[(4-butoxy-3-methylsulfinylphenyl)carbamoyl]-4-(4-tert-butylcyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?

The InChIKey is VYFKRGINUIDNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47F2N3O6S/c1-6-7-22-50-33-21-18-31(23-34(33)51(5)49)43-37(48)44(24-26-8-10-29(11-9-26)35(45)42-25-39(40,41)36(46)47)32-19-14-28(15-20-32)27-12-16-30(17-13-27)38(2,3)4/h8-12,14-15,18-21,23,30H,6-7,13,16-17,22,24-25H2,1-5H3,(H,42,45)(H,43,48)(H,46,47).

What are the key properties of 3-[[4-[[N-[(4-butoxy-3-methylsulfinylphenyl)carbamoyl]-4-(4-tert-butylcyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?

3-[[4-[[N-[(4-butoxy-3-methylsulfinylphenyl)carbamoyl]-4-(4-tert-butylcyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid has a molecular weight of 723.88 g/mol, XLogP of 8.52, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[N-[(4-butoxy-3-methylsulfinylphenyl)carbamoyl]-4-(4-tert-butylcyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid is sourced from PubChem (CID 23526655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).