N-tert-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

C30H35FN2O2 — CID 133263229

IUPACN-tert-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1cc(C)cc(CC(=O)N(Cc2ccccc2F)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C30H35FN2O2/c1-21-15-22(2)17-24(16-21)19-28(34)33(20-25-13-9-10-14-26(25)31)27(29(35)32-30(3,4)5)18-23-11-7-6-8-12-23/h6-17,27H,18-20H2,1-5H3,(H,32,35)
InChIKeyRBSOQURUFHFEAF-UHFFFAOYSA-N
MW474.62 g/mol
LogP5.54
Rot. Bonds8

About N-tert-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133263229) has the molecular formula C30H35FN2O2 and a molecular weight of 474.62 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133263229
Molecular FormulaC30H35FN2O2
Molecular Weight474.62 g/mol
Exact Mass474.27
IUPAC NameN-tert-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1cc(C)cc(CC(=O)N(Cc2ccccc2F)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C30H35FN2O2/c1-21-15-22(2)17-24(16-21)19-28(34)33(20-25-13-9-10-14-26(25)31)27(29(35)32-30(3,4)5)18-23-11-7-6-8-12-23/h6-17,27H,18-20H2,1-5H3,(H,32,35)
InChIKeyRBSOQURUFHFEAF-UHFFFAOYSA-N
XLogP5.54
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.62
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-tert-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147079
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide
CID 133148072
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125098371
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide
CID 133193855
N-tert-butyl-2-[(3-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133147087
N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133263150
N-cyclohexyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252456
N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133262896
N-tert-butyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133146757
(2R)-2-[benzyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100665531
N-tert-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147738
N-tert-butyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133263203

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 133263229) is N-tert-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is Cc1cc(C)cc(CC(=O)N(Cc2ccccc2F)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is RBSOQURUFHFEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O2/c1-21-15-22(2)17-24(16-21)19-28(34)33(20-25-13-9-10-14-26(25)31)27(29(35)32-30(3,4)5)18-23-11-7-6-8-12-23/h6-17,27H,18-20H2,1-5H3,(H,32,35).
What are the key properties of N-tert-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 474.62 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133263229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).