3,5-dimethoxy-N-[(2S)-3-methyl-1-[[(1S,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]amino]-1-oxobutan-2-yl]benzamide

C21H30N2O5 — CID 124834512

IUPAC3,5-dimethoxy-N-[(2S)-3-methyl-1-[[(1S,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]amino]-1-oxobutan-2-yl]benzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)N[C@@H]2C[C@@H]3OCCC[C@@H]32)C(C)C)c1
InChIInChI=1S/C21H30N2O5/c1-12(2)19(21(25)22-17-11-18-16(17)6-5-7-28-18)23-20(24)13-8-14(26-3)10-15(9-13)27-4/h8-10,12,16-19H,5-7,11H2,1-4H3,(H,22,25)(H,23,24)/t16-,17-,18+,19+/m1/s1
InChIKeyCRKPWLKGMGGPIV-YRXWBPOGSA-N
MW390.48 g/mol
LogP2.14
Rot. Bonds7

About 3,5-dimethoxy-N-[(2S)-3-methyl-1-[[(1S,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]amino]-1-oxobutan-2-yl]benzamide

3,5-dimethoxy-N-[(2S)-3-methyl-1-[[(1S,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]amino]-1-oxobutan-2-yl]benzamide (PubChem CID 124834512) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[(2S)-3-methyl-1-[[(1S,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[(2S)-3-methyl-1-[[(1S,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]amino]-1-oxobutan-2-yl]benzamide
PubChem CID124834512
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name3,5-dimethoxy-N-[(2S)-3-methyl-1-[[(1S,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]amino]-1-oxobutan-2-yl]benzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)N[C@@H]2C[C@@H]3OCCC[C@@H]32)C(C)C)c1
InChIInChI=1S/C21H30N2O5/c1-12(2)19(21(25)22-17-11-18-16(17)6-5-7-28-18)23-20(24)13-8-14(26-3)10-15(9-13)27-4/h8-10,12,16-19H,5-7,11H2,1-4H3,(H,22,25)(H,23,24)/t16-,17-,18+,19+/m1/s1
InChIKeyCRKPWLKGMGGPIV-YRXWBPOGSA-N
XLogP2.14
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3,5-dimethoxy-N-[(2S)-3-methyl-1-[[(1S,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]amino]-1-oxobutan-2-yl]benzamide with MolForge

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Related Compounds

cis-(1S,3R)-3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid
CID 120676112
N-[1-(3,4-dihydro-2H-chromen-4-ylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 55371020
3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[2-[[(2R)-oxolan-2-yl]methylcarbamothioyl]hydrazinyl]butan-2-yl]benzamide
CID 34083008
N-[(2S)-1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 55944466
N-[1-[[1-(furan-3-carbonyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 46540408
N-[(2S)-1-[cyclopentyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 99794728
N-[1-[(2-amino-1-cyclopropylethyl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide;hydrochloride
CID 119616306
N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 75440136
3,5-dimethoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride
CID 119513287
N-[1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 42922520
3,5-dimethoxy-N-[(2S)-3-methyl-1-[(3R)-3-methylpiperidin-1-yl]-1-oxobutan-2-yl]benzamide
CID 33235124
3,5-dimethoxy-N-[3-methyl-1-oxo-1-(2-piperidin-3-ylethylamino)butan-2-yl]benzamide
CID 119558164

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[(2S)-3-methyl-1-[[(1S,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]amino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[(2S)-3-methyl-1-[[(1S,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]amino]-1-oxobutan-2-yl]benzamide (CID 124834512) is 3,5-dimethoxy-N-[(2S)-3-methyl-1-[[(1S,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]amino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[(2S)-3-methyl-1-[[(1S,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]amino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[(2S)-3-methyl-1-[[(1S,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]amino]-1-oxobutan-2-yl]benzamide is COc1cc(OC)cc(C(=O)N[C@H](C(=O)N[C@@H]2C[C@@H]3OCCC[C@@H]32)C(C)C)c1.
What is the InChIKey of 3,5-dimethoxy-N-[(2S)-3-methyl-1-[[(1S,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]amino]-1-oxobutan-2-yl]benzamide?
The InChIKey is CRKPWLKGMGGPIV-YRXWBPOGSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-12(2)19(21(25)22-17-11-18-16(17)6-5-7-28-18)23-20(24)13-8-14(26-3)10-15(9-13)27-4/h8-10,12,16-19H,5-7,11H2,1-4H3,(H,22,25)(H,23,24)/t16-,17-,18+,19+/m1/s1.
What are the key properties of 3,5-dimethoxy-N-[(2S)-3-methyl-1-[[(1S,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]amino]-1-oxobutan-2-yl]benzamide?
3,5-dimethoxy-N-[(2S)-3-methyl-1-[[(1S,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 390.48 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[(2S)-3-methyl-1-[[(1S,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 124834512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).