2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-2-phenylacetamide

C29H34FN3O4S — CID 133237839

IUPAC2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-2-phenylacetamide
SMILESCC(C)CNC(=O)C(c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C29H34FN3O4S/c1-22(2)18-31-29(35)28(25-12-8-5-9-13-25)33(20-24-14-16-26(30)17-15-24)27(34)21-32(38(3,36)37)19-23-10-6-4-7-11-23/h4-17,22,28H,18-21H2,1-3H3,(H,31,35)
InChIKeySOBUDNQALMMNNE-UHFFFAOYSA-N
MW539.67 g/mol
LogP4.13
Rot. Bonds12

About 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-2-phenylacetamide

2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-2-phenylacetamide (PubChem CID 133237839) has the molecular formula C29H34FN3O4S and a molecular weight of 539.67 g/mol. Its IUPAC name is 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-2-phenylacetamide
PubChem CID133237839
Molecular FormulaC29H34FN3O4S
Molecular Weight539.67 g/mol
Exact Mass539.23
IUPAC Name2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-2-phenylacetamide
SMILESCC(C)CNC(=O)C(c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C29H34FN3O4S/c1-22(2)18-31-29(35)28(25-12-8-5-9-13-25)33(20-24-14-16-26(30)17-15-24)27(34)21-32(38(3,36)37)19-23-10-6-4-7-11-23/h4-17,22,28H,18-21H2,1-3H3,(H,31,35)
InChIKeySOBUDNQALMMNNE-UHFFFAOYSA-N
XLogP4.13
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.67
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-2-phenylacetamide
CID 133237835
(2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide
CID 125047002
2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)-2-phenylacetamide
CID 133236997
2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylacetamide
CID 133237855
2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132720560
2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132724336
2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide
CID 133149624
(2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 125047305
2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide
CID 133213770
(2R)-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125085391
2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172662
2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide
CID 133237311

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-2-phenylacetamide?
The IUPAC name of 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-2-phenylacetamide (CID 133237839) is 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-2-phenylacetamide.
What is the SMILES notation for 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-2-phenylacetamide?
The canonical SMILES for 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-2-phenylacetamide is CC(C)CNC(=O)C(c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-2-phenylacetamide?
The InChIKey is SOBUDNQALMMNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O4S/c1-22(2)18-31-29(35)28(25-12-8-5-9-13-25)33(20-24-14-16-26(30)17-15-24)27(34)21-32(38(3,36)37)19-23-10-6-4-7-11-23/h4-17,22,28H,18-21H2,1-3H3,(H,31,35).
What are the key properties of 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-2-phenylacetamide?
2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-2-phenylacetamide has a molecular weight of 539.67 g/mol, XLogP of 4.13, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-2-phenylacetamide is sourced from PubChem (CID 133237839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).