2-benzyl-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid

C35H35FN2O4 — CID 123592350

IUPAC2-benzyl-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
SMILESCC(C)(Cc1ccc(F)cc1)NC(=O)C(CC(Cc1ccccc1)C(=O)O)NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C35H35FN2O4/c1-35(2,23-25-13-19-30(36)20-14-25)38-33(40)31(22-29(34(41)42)21-24-9-5-3-6-10-24)37-32(39)28-17-15-27(16-18-28)26-11-7-4-8-12-26/h3-20,29,31H,21-23H2,1-2H3,(H,37,39)(H,38,40)(H,41,42)
InChIKeyUJGGUGUSSOIELA-UHFFFAOYSA-N
MW566.67 g/mol
LogP6.06
Rot. Bonds12

About 2-benzyl-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid

2-benzyl-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid (PubChem CID 123592350) has the molecular formula C35H35FN2O4 and a molecular weight of 566.67 g/mol. Its IUPAC name is 2-benzyl-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name2-benzyl-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
PubChem CID123592350
Molecular FormulaC35H35FN2O4
Molecular Weight566.67 g/mol
Exact Mass566.26
IUPAC Name2-benzyl-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
SMILESCC(C)(Cc1ccc(F)cc1)NC(=O)C(CC(Cc1ccccc1)C(=O)O)NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C35H35FN2O4/c1-35(2,23-25-13-19-30(36)20-14-25)38-33(40)31(22-29(34(41)42)21-24-9-5-3-6-10-24)37-32(39)28-17-15-27(16-18-28)26-11-7-4-8-12-26/h3-20,29,31H,21-23H2,1-2H3,(H,37,39)(H,38,40)(H,41,42)
InChIKeyUJGGUGUSSOIELA-UHFFFAOYSA-N
XLogP6.06
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.67
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-benzyl-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-5-[(2-methyl-1-pyridin-3-ylpropan-2-yl)amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
CID 123510366
N-[(2S)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-pyridin-3-ylbenzamide
CID 126627278
(4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(6-phenylpyridine-3-carbonyl)amino]pentanoic acid
CID 67334874
(4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-4-[[4-(3,5-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid
CID 67333219
3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 132893045
N-[(2S)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-4-methyl-1,5-dioxopentan-2-yl]-4-(1-methylpyrazol-3-yl)benzamide
CID 126627211
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
N-[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 7478806
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluorobenzamide
CID 150964230
N-[(2S)-4-[4-(3,3-dimethylbutanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide
CID 167566049
(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(4-formylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 177498272
N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 156695006

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid?
The IUPAC name of 2-benzyl-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid (CID 123592350) is 2-benzyl-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid.
What is the SMILES notation for 2-benzyl-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid?
The canonical SMILES for 2-benzyl-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid is CC(C)(Cc1ccc(F)cc1)NC(=O)C(CC(Cc1ccccc1)C(=O)O)NC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-benzyl-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid?
The InChIKey is UJGGUGUSSOIELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN2O4/c1-35(2,23-25-13-19-30(36)20-14-25)38-33(40)31(22-29(34(41)42)21-24-9-5-3-6-10-24)37-32(39)28-17-15-27(16-18-28)26-11-7-4-8-12-26/h3-20,29,31H,21-23H2,1-2H3,(H,37,39)(H,38,40)(H,41,42).
What are the key properties of 2-benzyl-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid?
2-benzyl-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid has a molecular weight of 566.67 g/mol, XLogP of 6.06, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid is sourced from PubChem (CID 123592350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).