dimethyl 5-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzene-1,3-dicarboxylate

C24H28N2O8 — CID 55930261

IUPACdimethyl 5-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)[C@@H](NC(=O)c2cc(OC)cc(OC)c2)C(C)C)cc(C(=O)OC)c1
InChIInChI=1S/C24H28N2O8/c1-13(2)20(26-21(27)14-10-18(31-3)12-19(11-14)32-4)22(28)25-17-8-15(23(29)33-5)7-16(9-17)24(30)34-6/h7-13,20H,1-6H3,(H,25,28)(H,26,27)/t20-/m0/s1
InChIKeyBHPODUJDYSVAGI-FQEVSTJZSA-N
MW472.49 g/mol
LogP2.67
Rot. Bonds9

About dimethyl 5-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzene-1,3-dicarboxylate (PubChem CID 55930261) has the molecular formula C24H28N2O8 and a molecular weight of 472.49 g/mol. Its IUPAC name is dimethyl 5-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzene-1,3-dicarboxylate
PubChem CID55930261
Molecular FormulaC24H28N2O8
Molecular Weight472.49 g/mol
Exact Mass472.18
IUPAC Namedimethyl 5-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)[C@@H](NC(=O)c2cc(OC)cc(OC)c2)C(C)C)cc(C(=O)OC)c1
InChIInChI=1S/C24H28N2O8/c1-13(2)20(26-21(27)14-10-18(31-3)12-19(11-14)32-4)22(28)25-17-8-15(23(29)33-5)7-16(9-17)24(30)34-6/h7-13,20H,1-6H3,(H,25,28)(H,26,27)/t20-/m0/s1
InChIKeyBHPODUJDYSVAGI-FQEVSTJZSA-N
XLogP2.67
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze dimethyl 5-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

N-[(2S)-1-(3,5-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 34169078
N-[1-[(6-amino-3-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide;hydrochloride
CID 119516055
N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 75440136
N-[1-(2,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 43009203
3,5-dimethoxy-N-[3-methyl-1-[4-(2-methylbutan-2-ylcarbamoyl)anilino]-1-oxobutan-2-yl]benzamide
CID 55891573
3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 2126173
N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 2124977
dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-2-methyl-3-oxopropanoyl]amino]benzene-1,3-dicarboxylate
CID 71122038
4-[[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]amino]-N-(4-methoxyphenyl)benzamide
CID 55342319
N-[(2S)-1-(benzhydrylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 2464302
3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]butan-2-yl]benzamide
CID 31574700
3,5-dimethoxy-N-[3-methyl-1-oxo-1-[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]butan-2-yl]benzamide
CID 55620274

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzene-1,3-dicarboxylate (CID 55930261) is dimethyl 5-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)[C@@H](NC(=O)c2cc(OC)cc(OC)c2)C(C)C)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is BHPODUJDYSVAGI-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H28N2O8/c1-13(2)20(26-21(27)14-10-18(31-3)12-19(11-14)32-4)22(28)25-17-8-15(23(29)33-5)7-16(9-17)24(30)34-6/h7-13,20H,1-6H3,(H,25,28)(H,26,27)/t20-/m0/s1.
What are the key properties of dimethyl 5-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 472.49 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 55930261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).