1-[[1-[3,5-diethoxy-2-ethyl-4-(1-hydroxyethyl)phenyl]ethyl-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid

C32H44F2N2O6 — CID 167096069

About 1-[[1-[3,5-diethoxy-2-ethyl-4-(1-hydroxyethyl)phenyl]ethyl-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid

1-[[1-[3,5-diethoxy-2-ethyl-4-(1-hydroxyethyl)phenyl]ethyl-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid (PubChem CID 167096069) has the molecular formula C32H44F2N2O6 and a molecular weight of 590.71 g/mol. Its IUPAC name is 1-[[1-[3,5-diethoxy-2-ethyl-4-(1-hydroxyethyl)phenyl]ethyl-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[1-[3,5-diethoxy-2-ethyl-4-(1-hydroxyethyl)phenyl]ethyl-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
• PubChem CID: 167096069
• Molecular Formula: C32H44F2N2O6
• Molecular Weight: 590.71 g/mol
• Exact Mass: 590.32
• IUPAC Name: 1-[[1-[3,5-diethoxy-2-ethyl-4-(1-hydroxyethyl)phenyl]ethyl-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
• SMILES: CCOc1cc(C(C)N(CCCCc2ccccc2)C(=O)NC2(C(=O)O)CC(F)(F)C2)c(CC)c(OCC)c1C(C)O
• InChI: InChI=1S/C32H44F2N2O6/c1-6-24-25(18-26(41-7-2)27(22(5)37)28(24)42-8-3)21(4)36(17-13-12-16-23-14-10-9-11-15-23)30(40)35-31(29(38)39)19-32(33,34)20-31/h9-11,14-15,18,21-22,37H,6-8,12-13,16-17,19-20H2,1-5H3,(H,35,40)(H,38,39)
• InChIKey: WCKZDYUKCQJWJL-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.71
LogP ≤ 5	6.45
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 1-[[1-[3,5-diethoxy-2-ethyl-4-(1-hydroxyethyl)phenyl]ethyl-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?

The IUPAC name of 1-[[1-[3,5-diethoxy-2-ethyl-4-(1-hydroxyethyl)phenyl]ethyl-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid (CID 167096069) is 1-[[1-[3,5-diethoxy-2-ethyl-4-(1-hydroxyethyl)phenyl]ethyl-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid.

What is the SMILES notation for 1-[[1-[3,5-diethoxy-2-ethyl-4-(1-hydroxyethyl)phenyl]ethyl-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?

The canonical SMILES for 1-[[1-[3,5-diethoxy-2-ethyl-4-(1-hydroxyethyl)phenyl]ethyl-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid is CCOc1cc(C(C)N(CCCCc2ccccc2)C(=O)NC2(C(=O)O)CC(F)(F)C2)c(CC)c(OCC)c1C(C)O.

What is the InChIKey of 1-[[1-[3,5-diethoxy-2-ethyl-4-(1-hydroxyethyl)phenyl]ethyl-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?

The InChIKey is WCKZDYUKCQJWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F2N2O6/c1-6-24-25(18-26(41-7-2)27(22(5)37)28(24)42-8-3)21(4)36(17-13-12-16-23-14-10-9-11-15-23)30(40)35-31(29(38)39)19-32(33,34)20-31/h9-11,14-15,18,21-22,37H,6-8,12-13,16-17,19-20H2,1-5H3,(H,35,40)(H,38,39).

What are the key properties of 1-[[1-[3,5-diethoxy-2-ethyl-4-(1-hydroxyethyl)phenyl]ethyl-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?

1-[[1-[3,5-diethoxy-2-ethyl-4-(1-hydroxyethyl)phenyl]ethyl-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid has a molecular weight of 590.71 g/mol, XLogP of 6.45, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[3,5-diethoxy-2-ethyl-4-(1-hydroxyethyl)phenyl]ethyl-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid is sourced from PubChem (CID 167096069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).