N-[(2S)-1-(benzhydrylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

C27H30N2O4 — CID 2464302

IUPACN-[(2S)-1-(benzhydrylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)NC(c2ccccc2)c2ccccc2)C(C)C)c1
InChIInChI=1S/C27H30N2O4/c1-18(2)24(28-26(30)21-15-22(32-3)17-23(16-21)33-4)27(31)29-25(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-18,24-25H,1-4H3,(H,28,30)(H,29,31)/t24-/m0/s1
InChIKeyJKTDCSCSCLSTHY-DEOSSOPVSA-N
MW446.55 g/mol
LogP4.36
Rot. Bonds9

About N-[(2S)-1-(benzhydrylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

N-[(2S)-1-(benzhydrylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (PubChem CID 2464302) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[(2S)-1-(benzhydrylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(benzhydrylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
PubChem CID2464302
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC NameN-[(2S)-1-(benzhydrylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)NC(c2ccccc2)c2ccccc2)C(C)C)c1
InChIInChI=1S/C27H30N2O4/c1-18(2)24(28-26(30)21-15-22(32-3)17-23(16-21)33-4)27(31)29-25(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-18,24-25H,1-4H3,(H,28,30)(H,29,31)/t24-/m0/s1
InChIKeyJKTDCSCSCLSTHY-DEOSSOPVSA-N
XLogP4.36
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-(benzhydrylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 9110395
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-[(R)-phenyl(pyridin-2-yl)methyl]benzamide
CID 25392445
N-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 2430671
3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]benzamide
CID 40648709
3,5-dimethoxy-N-[3-methyl-1-oxo-1-[(1-phenylcyclobutyl)methylamino]butan-2-yl]benzamide
CID 17492145
3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 2479098
N-[(2S)-1-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 35933812
3,5-dimethoxy-N-[(1R)-1-(4-phenylphenyl)ethyl]benzamide
CID 7948871
N-[(4-methoxyphenyl)-phenylmethyl]-2-methylpropanamide
CID 46419913
N-[(2S)-1-(3,5-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 34169078
dimethyl 5-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzene-1,3-dicarboxylate
CID 55930261

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(benzhydrylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[(2S)-1-(benzhydrylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (CID 2464302) is N-[(2S)-1-(benzhydrylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[(2S)-1-(benzhydrylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[(2S)-1-(benzhydrylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)N[C@H](C(=O)NC(c2ccccc2)c2ccccc2)C(C)C)c1.
What is the InChIKey of N-[(2S)-1-(benzhydrylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The InChIKey is JKTDCSCSCLSTHY-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-18(2)24(28-26(30)21-15-22(32-3)17-23(16-21)33-4)27(31)29-25(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-18,24-25H,1-4H3,(H,28,30)(H,29,31)/t24-/m0/s1.
What are the key properties of N-[(2S)-1-(benzhydrylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
N-[(2S)-1-(benzhydrylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide has a molecular weight of 446.55 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(benzhydrylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 2464302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).