2-[[4-(dodecylcarbamoyl)phenyl]methyl-[(4-methylsulfonylphenyl)methyl]amino]-2-oxoacetic acid;2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2-oxoacetic acid

C59H80F3N5O10S — CID 87302218

IUPAC2-[[4-(dodecylcarbamoyl)phenyl]methyl-[(4-methylsulfonylphenyl)methyl]amino]-2-oxoacetic acid;2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CN(Cc2ccc(C(F)(F)F)nc2)C(=O)C(=O)O)cc1.CCCCCCCCCCCCNC(=O)c1ccc(CN(Cc2ccc(S(C)(=O)=O)cc2)C(=O)C(=O)O)cc1
InChIInChI=1S/C30H42N2O6S.C29H38F3N3O4/c1-3-4-5-6-7-8-9-10-11-12-21-31-28(33)26-17-13-24(14-18-26)22-32(29(34)30(35)36)23-25-15-19-27(20-16-25)39(2,37)38;1-2-3-4-5-6-7-8-9-10-11-18-33-26(36)24-15-12-22(13-16-24)20-35(27(37)28(38)39)21-23-14-17-25(34-19-23)29(30,31)32/h13-20H,3-12,21-23H2,1-2H3,(H,31,33)(H,35,36);12-17,19H,2-11,18,20-21H2,1H3,(H,33,36)(H,38,39)
InChIKeyCGBFBAKUOVZMHJ-UHFFFAOYSA-N
MW1108.37 g/mol
LogP11.72
Rot. Bonds33

About 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[(4-methylsulfonylphenyl)methyl]amino]-2-oxoacetic acid;2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2-oxoacetic acid

2-[[4-(dodecylcarbamoyl)phenyl]methyl-[(4-methylsulfonylphenyl)methyl]amino]-2-oxoacetic acid;2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2-oxoacetic acid (PubChem CID 87302218) has the molecular formula C59H80F3N5O10S and a molecular weight of 1108.37 g/mol. Its IUPAC name is 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[(4-methylsulfonylphenyl)methyl]amino]-2-oxoacetic acid;2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[4-(dodecylcarbamoyl)phenyl]methyl-[(4-methylsulfonylphenyl)methyl]amino]-2-oxoacetic acid;2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2-oxoacetic acid
PubChem CID87302218
Molecular FormulaC59H80F3N5O10S
Molecular Weight1108.37 g/mol
Exact Mass1107.56
IUPAC Name2-[[4-(dodecylcarbamoyl)phenyl]methyl-[(4-methylsulfonylphenyl)methyl]amino]-2-oxoacetic acid;2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CN(Cc2ccc(C(F)(F)F)nc2)C(=O)C(=O)O)cc1.CCCCCCCCCCCCNC(=O)c1ccc(CN(Cc2ccc(S(C)(=O)=O)cc2)C(=O)C(=O)O)cc1
InChIInChI=1S/C30H42N2O6S.C29H38F3N3O4/c1-3-4-5-6-7-8-9-10-11-12-21-31-28(33)26-17-13-24(14-18-26)22-32(29(34)30(35)36)23-25-15-19-27(20-16-25)39(2,37)38;1-2-3-4-5-6-7-8-9-10-11-18-33-26(36)24-15-12-22(13-16-24)20-35(27(37)28(38)39)21-23-14-17-25(34-19-23)29(30,31)32/h13-20H,3-12,21-23H2,1-2H3,(H,31,33)(H,35,36);12-17,19H,2-11,18,20-21H2,1H3,(H,33,36)(H,38,39)
InChIKeyCGBFBAKUOVZMHJ-UHFFFAOYSA-N
XLogP11.72
TPSA220.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds33
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001108.37
LogP ≤ 511.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[(4-methylsulfonylphenyl)methyl]amino]-2-oxoacetic acid;2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2-oxoacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[(4-methylsulfonylphenyl)methyl]amino]-2-oxoacetic acid;2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[(4-methylsulfonylphenyl)methyl]amino]-2-oxoacetic acid;2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2-oxoacetic acid (CID 87302218) is 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[(4-methylsulfonylphenyl)methyl]amino]-2-oxoacetic acid;2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[(4-methylsulfonylphenyl)methyl]amino]-2-oxoacetic acid;2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[(4-methylsulfonylphenyl)methyl]amino]-2-oxoacetic acid;2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2-oxoacetic acid is CCCCCCCCCCCCNC(=O)c1ccc(CN(Cc2ccc(C(F)(F)F)nc2)C(=O)C(=O)O)cc1.CCCCCCCCCCCCNC(=O)c1ccc(CN(Cc2ccc(S(C)(=O)=O)cc2)C(=O)C(=O)O)cc1.
What is the InChIKey of 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[(4-methylsulfonylphenyl)methyl]amino]-2-oxoacetic acid;2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2-oxoacetic acid?
The InChIKey is CGBFBAKUOVZMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O6S.C29H38F3N3O4/c1-3-4-5-6-7-8-9-10-11-12-21-31-28(33)26-17-13-24(14-18-26)22-32(29(34)30(35)36)23-25-15-19-27(20-16-25)39(2,37)38;1-2-3-4-5-6-7-8-9-10-11-18-33-26(36)24-15-12-22(13-16-24)20-35(27(37)28(38)39)21-23-14-17-25(34-19-23)29(30,31)32/h13-20H,3-12,21-23H2,1-2H3,(H,31,33)(H,35,36);12-17,19H,2-11,18,20-21H2,1H3,(H,33,36)(H,38,39).
What are the key properties of 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[(4-methylsulfonylphenyl)methyl]amino]-2-oxoacetic acid;2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2-oxoacetic acid?
2-[[4-(dodecylcarbamoyl)phenyl]methyl-[(4-methylsulfonylphenyl)methyl]amino]-2-oxoacetic acid;2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2-oxoacetic acid has a molecular weight of 1108.37 g/mol, XLogP of 11.72, 33 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[(4-methylsulfonylphenyl)methyl]amino]-2-oxoacetic acid;2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 87302218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).