(2R)-N-tert-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide

C25H34FN3O6S — CID 125106092

IUPAC(2R)-N-tert-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c(OC)c1
InChIInChI=1S/C25H34FN3O6S/c1-17(24(31)27-25(2,3)4)28(15-18-10-8-9-11-20(18)26)23(30)16-29(36(7,32)33)21-13-12-19(34-5)14-22(21)35-6/h8-14,17H,15-16H2,1-7H3,(H,27,31)/t17-/m1/s1
InChIKeyLCLYBCZEVJCOAF-QGZVFWFLSA-N
MW523.63 g/mol
LogP2.94
Rot. Bonds10

About (2R)-N-tert-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide

(2R)-N-tert-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (PubChem CID 125106092) has the molecular formula C25H34FN3O6S and a molecular weight of 523.63 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
PubChem CID125106092
Molecular FormulaC25H34FN3O6S
Molecular Weight523.63 g/mol
Exact Mass523.22
IUPAC Name(2R)-N-tert-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c(OC)c1
InChIInChI=1S/C25H34FN3O6S/c1-17(24(31)27-25(2,3)4)28(15-18-10-8-9-11-20(18)26)23(30)16-29(36(7,32)33)21-13-12-19(34-5)14-22(21)35-6/h8-14,17H,15-16H2,1-7H3,(H,27,31)/t17-/m1/s1
InChIKeyLCLYBCZEVJCOAF-QGZVFWFLSA-N
XLogP2.94
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132616968
(2R)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125065464
(2R)-N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide
CID 125108920
N-tert-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132730942
(2R)-N-tert-butyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125050852
2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132618773
N-tert-butyl-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133145634
(2S)-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100508749
(2R)-N-tert-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125058229
(2R)-N-cyclopentyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 125104235
2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132944288
N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 133145749

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (CID 125106092) is (2R)-N-tert-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide is COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c(OC)c1.
What is the InChIKey of (2R)-N-tert-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The InChIKey is LCLYBCZEVJCOAF-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H34FN3O6S/c1-17(24(31)27-25(2,3)4)28(15-18-10-8-9-11-20(18)26)23(30)16-29(36(7,32)33)21-13-12-19(34-5)14-22(21)35-6/h8-14,17H,15-16H2,1-7H3,(H,27,31)/t17-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
(2R)-N-tert-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide has a molecular weight of 523.63 g/mol, XLogP of 2.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 125106092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).