methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]propanoate

C24H23BrN2O5 — CID 22382044

IUPACmethyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(-c2cccn(C)c2=O)cc1)NC(=O)c1cc(OC)ccc1Br
InChIInChI=1S/C24H23BrN2O5/c1-27-12-4-5-18(23(27)29)16-8-6-15(7-9-16)13-21(24(30)32-3)26-22(28)19-14-17(31-2)10-11-20(19)25/h4-12,14,21H,13H2,1-3H3,(H,26,28)
InChIKeyXSMMNQUCQWUHIP-UHFFFAOYSA-N
MW499.36 g/mol
LogP3.34
Rot. Bonds7

About methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]propanoate

methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]propanoate (PubChem CID 22382044) has the molecular formula C24H23BrN2O5 and a molecular weight of 499.36 g/mol. Its IUPAC name is methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]propanoate
PubChem CID22382044
Molecular FormulaC24H23BrN2O5
Molecular Weight499.36 g/mol
Exact Mass498.08
IUPAC Namemethyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(-c2cccn(C)c2=O)cc1)NC(=O)c1cc(OC)ccc1Br
InChIInChI=1S/C24H23BrN2O5/c1-27-12-4-5-18(23(27)29)16-8-6-15(7-9-16)13-21(24(30)32-3)26-22(28)19-14-17(31-2)10-11-20(19)25/h4-12,14,21H,13H2,1-3H3,(H,26,28)
InChIKeyXSMMNQUCQWUHIP-UHFFFAOYSA-N
XLogP3.34
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]propanoate with MolForge

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Related Compounds

methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-methoxypropanoate
CID 75448580
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 46607077
methyl (2R)-2-[(4-bromo-2-phenylbenzoyl)amino]-3-phenylpropanoate
CID 90805913
methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-methylbutanoate
CID 43404116
methyl 2-[(4-bromonaphthalene-1-carbonyl)amino]-3-phenylpropanoate
CID 20624242
methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]propanoate
CID 69207172
N-(4-amino-4-oxobutan-2-yl)-2-bromo-5-methoxybenzamide
CID 115649764
2-bromo-N-[(2R)-1-hydroxypent-4-yn-2-yl]-5-methoxybenzamide
CID 125419756
2-bromo-N-(2-chloro-1-phenylethyl)-5-methoxybenzamide
CID 114300077
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
methyl 3-hydroxy-2-[(2-hydroxy-5-methoxybenzoyl)amino]propanoate
CID 43422798
methyl (2S)-2-[(5-bromo-2-ethoxycarbonyloxybenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 58717828

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]propanoate?
The IUPAC name of methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]propanoate (CID 22382044) is methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]propanoate.
What is the SMILES notation for methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]propanoate?
The canonical SMILES for methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]propanoate is COC(=O)C(Cc1ccc(-c2cccn(C)c2=O)cc1)NC(=O)c1cc(OC)ccc1Br.
What is the InChIKey of methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]propanoate?
The InChIKey is XSMMNQUCQWUHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN2O5/c1-27-12-4-5-18(23(27)29)16-8-6-15(7-9-16)13-21(24(30)32-3)26-22(28)19-14-17(31-2)10-11-20(19)25/h4-12,14,21H,13H2,1-3H3,(H,26,28).
What are the key properties of methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]propanoate?
methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]propanoate has a molecular weight of 499.36 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]propanoate is sourced from PubChem (CID 22382044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).