2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]-4-phenylbutanoic acid

C38H43F2NO4 — CID 56929406

IUPAC2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]-4-phenylbutanoic acid
SMILESCCCOc1cc(F)c(CC(CCc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C38H43F2NO4/c1-2-12-45-35-19-33(39)29(16-28(37(43)44)9-8-24-6-4-3-5-7-24)17-30(35)23-41-36(42)32-11-10-31(18-34(32)40)38-20-25-13-26(21-38)15-27(14-25)22-38/h3-7,10-11,17-19,25-28H,2,8-9,12-16,20-23H2,1H3,(H,41,42)(H,43,44)
InChIKeyYNWMJYBRLXLEPM-UHFFFAOYSA-N
MW615.76 g/mol
LogP8.03
Rot. Bonds13

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

2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]-4-phenylbutanoic acid (PubChem CID 56929406) has the molecular formula C38H43F2NO4 and a molecular weight of 615.76 g/mol. Its IUPAC name is 2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]-4-phenylbutanoic acid
PubChem CID56929406
Molecular FormulaC38H43F2NO4
Molecular Weight615.76 g/mol
Exact Mass615.32
IUPAC Name2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]-4-phenylbutanoic acid
SMILESCCCOc1cc(F)c(CC(CCc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C38H43F2NO4/c1-2-12-45-35-19-33(39)29(16-28(37(43)44)9-8-24-6-4-3-5-7-24)17-30(35)23-41-36(42)32-11-10-31(18-34(32)40)38-20-25-13-26(21-38)15-27(14-25)22-38/h3-7,10-11,17-19,25-28H,2,8-9,12-16,20-23H2,1H3,(H,41,42)(H,43,44)
InChIKeyYNWMJYBRLXLEPM-UHFFFAOYSA-N
XLogP8.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.76
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]-4-phenylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-ethoxyphenyl]methyl]butanoic acid
CID 102478777
N-[(2-ethylphenyl)methyl]-2-fluoro-4-hydroxybenzamide
CID 103941364
2-[[3-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl]butanoic acid
CID 59218928
2-[(2-methoxyphenyl)methyl]-4-phenylbutanoic acid
CID 79422266
4-chloro-N-[(2-ethoxyphenyl)methyl]-2-fluorobenzamide
CID 94472484
N-[(2-ethylphenyl)methyl]-2-fluoro-4-methylbenzamide
CID 79791419
(2S)-3-[4-(1-adamantyl)anilino]-2-benzyl-3-oxopropanoic acid
CID 142760052
2-[[4-methoxy-3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid
CID 11760451
2-amino-6-fluoro-N-[(2-fluoro-3-propoxyphenyl)methyl]pyridine-3-carboxamide
CID 66843381
4-amino-N-[(2-ethylphenyl)methyl]-2-fluorobenzamide
CID 64680864
ethyl 2-[2-[(2-fluorophenyl)methylcarbamoyl]-4-propoxyphenoxy]acetate
CID 69454020
2-[[5-(1-adamantyl)-2-methoxybenzoyl]amino]ethyl-dimethylazanium
CID 7477254

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]-4-phenylbutanoic acid?
The IUPAC name of 2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]-4-phenylbutanoic acid (CID 56929406) is 2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]-4-phenylbutanoic acid.
What is the SMILES notation for 2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]-4-phenylbutanoic acid?
The canonical SMILES for 2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]-4-phenylbutanoic acid is CCCOc1cc(F)c(CC(CCc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of 2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]-4-phenylbutanoic acid?
The InChIKey is YNWMJYBRLXLEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43F2NO4/c1-2-12-45-35-19-33(39)29(16-28(37(43)44)9-8-24-6-4-3-5-7-24)17-30(35)23-41-36(42)32-11-10-31(18-34(32)40)38-20-25-13-26(21-38)15-27(14-25)22-38/h3-7,10-11,17-19,25-28H,2,8-9,12-16,20-23H2,1H3,(H,41,42)(H,43,44).
What are the key properties of 2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]-4-phenylbutanoic acid?
2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]-4-phenylbutanoic acid has a molecular weight of 615.76 g/mol, XLogP of 8.03, 13 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)-2-fluorobenzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]-4-phenylbutanoic acid is sourced from PubChem (CID 56929406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).