2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoate

C47H42Cl4N4O8 — CID 158011512

IUPAC2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(-c2c(C)ccn(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl.Cc1ccn(C)c(=O)c1-c1ccc(CC(NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIInChI=1S/C24H22Cl2N2O4.C23H20Cl2N2O4/c1-14-11-12-28(2)23(30)20(14)16-9-7-15(8-10-16)13-19(24(31)32-3)27-22(29)21-17(25)5-4-6-18(21)26;1-13-10-11-27(2)22(29)19(13)15-8-6-14(7-9-15)12-18(23(30)31)26-21(28)20-16(24)4-3-5-17(20)25/h4-12,19H,13H2,1-3H3,(H,27,29);3-11,18H,12H2,1-2H3,(H,26,28)(H,30,31)
InChIKeyFEYCFMKTMJBASD-UHFFFAOYSA-N
MW932.68 g/mol
LogP8.27
Rot. Bonds12

About 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoate

2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoate (PubChem CID 158011512) has the molecular formula C47H42Cl4N4O8 and a molecular weight of 932.68 g/mol. Its IUPAC name is 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoate.

Molecular Properties

Compound Name2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoate
PubChem CID158011512
Molecular FormulaC47H42Cl4N4O8
Molecular Weight932.68 g/mol
Exact Mass930.18
IUPAC Name2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(-c2c(C)ccn(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl.Cc1ccn(C)c(=O)c1-c1ccc(CC(NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIInChI=1S/C24H22Cl2N2O4.C23H20Cl2N2O4/c1-14-11-12-28(2)23(30)20(14)16-9-7-15(8-10-16)13-19(24(31)32-3)27-22(29)21-17(25)5-4-6-18(21)26;1-13-10-11-27(2)22(29)19(13)15-8-6-14(7-9-15)12-18(23(30)31)26-21(28)20-16(24)4-3-5-17(20)25/h4-12,19H,13H2,1-3H3,(H,27,29);3-11,18H,12H2,1-2H3,(H,26,28)(H,30,31)
InChIKeyFEYCFMKTMJBASD-UHFFFAOYSA-N
XLogP8.27
TPSA165.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.68
LogP ≤ 58.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoate with MolForge

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Related Compounds

2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid
CID 10279543
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid
CID 22382039
methyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,3-dimethyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoate
CID 69342795
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoate
CID 66842913
4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane
CID 143677069
methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665346
(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid
CID 10300477
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoate
CID 160795093
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-ethyl-6-methoxyphenyl)phenyl]propanoic acid
CID 141011493
(2S)-3-[4-(4-acetamido-2,6-dimethoxyphenyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54276035
ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate
CID 10300478
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-methoxy-3-oxo-2-(2-oxopropyl)pyridazin-4-yl]phenyl]propanoic acid
CID 11283758

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoate?
The IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoate (CID 158011512) is 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoate.
What is the SMILES notation for 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoate?
The canonical SMILES for 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoate is COC(=O)C(Cc1ccc(-c2c(C)ccn(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl.Cc1ccn(C)c(=O)c1-c1ccc(CC(NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1.
What is the InChIKey of 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoate?
The InChIKey is FEYCFMKTMJBASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O4.C23H20Cl2N2O4/c1-14-11-12-28(2)23(30)20(14)16-9-7-15(8-10-16)13-19(24(31)32-3)27-22(29)21-17(25)5-4-6-18(21)26;1-13-10-11-27(2)22(29)19(13)15-8-6-14(7-9-15)12-18(23(30)31)26-21(28)20-16(24)4-3-5-17(20)25/h4-12,19H,13H2,1-3H3,(H,27,29);3-11,18H,12H2,1-2H3,(H,26,28)(H,30,31).
What are the key properties of 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoate?
2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoate has a molecular weight of 932.68 g/mol, XLogP of 8.27, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoate is sourced from PubChem (CID 158011512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).