2-[[5-[[[4-(1-adamantyl)benzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]butanoic acid

C32H40FNO4 — CID 44587738

IUPAC2-[[5-[[[4-(1-adamantyl)benzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]butanoic acid
SMILESCCCOc1cc(F)c(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C32H40FNO4/c1-3-9-38-29-15-28(33)25(13-23(4-2)31(36)37)14-26(29)19-34-30(35)24-5-7-27(8-6-24)32-16-20-10-21(17-32)12-22(11-20)18-32/h5-8,14-15,20-23H,3-4,9-13,16-19H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyFKIJWNBDEWMSDE-UHFFFAOYSA-N
MW521.67 g/mol
LogP6.67
Rot. Bonds11

About 2-[[5-[[[4-(1-adamantyl)benzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]butanoic acid

2-[[5-[[[4-(1-adamantyl)benzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]butanoic acid (PubChem CID 44587738) has the molecular formula C32H40FNO4 and a molecular weight of 521.67 g/mol. Its IUPAC name is 2-[[5-[[[4-(1-adamantyl)benzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[5-[[[4-(1-adamantyl)benzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]butanoic acid
PubChem CID44587738
Molecular FormulaC32H40FNO4
Molecular Weight521.67 g/mol
Exact Mass521.29
IUPAC Name2-[[5-[[[4-(1-adamantyl)benzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]butanoic acid
SMILESCCCOc1cc(F)c(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C32H40FNO4/c1-3-9-38-29-15-28(33)25(13-23(4-2)31(36)37)14-26(29)19-34-30(35)24-5-7-27(8-6-24)32-16-20-10-21(17-32)12-22(11-20)18-32/h5-8,14-15,20-23H,3-4,9-13,16-19H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyFKIJWNBDEWMSDE-UHFFFAOYSA-N
XLogP6.67
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.67
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[[4-(1-adamantyl)benzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]butanoic acid?
The IUPAC name of 2-[[5-[[[4-(1-adamantyl)benzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]butanoic acid (CID 44587738) is 2-[[5-[[[4-(1-adamantyl)benzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[5-[[[4-(1-adamantyl)benzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[5-[[[4-(1-adamantyl)benzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]butanoic acid is CCCOc1cc(F)c(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 2-[[5-[[[4-(1-adamantyl)benzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]butanoic acid?
The InChIKey is FKIJWNBDEWMSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FNO4/c1-3-9-38-29-15-28(33)25(13-23(4-2)31(36)37)14-26(29)19-34-30(35)24-5-7-27(8-6-24)32-16-20-10-21(17-32)12-22(11-20)18-32/h5-8,14-15,20-23H,3-4,9-13,16-19H2,1-2H3,(H,34,35)(H,36,37).
What are the key properties of 2-[[5-[[[4-(1-adamantyl)benzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]butanoic acid?
2-[[5-[[[4-(1-adamantyl)benzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]butanoic acid has a molecular weight of 521.67 g/mol, XLogP of 6.67, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[[4-(1-adamantyl)benzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]butanoic acid is sourced from PubChem (CID 44587738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).