N-[(2R)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

C21H28N2O2S — CID 39167644

IUPACN-[(2R)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H](C(=O)N[C@H](C)c2cc(C)sc2C)C(C)C)cc1
InChIInChI=1S/C21H28N2O2S/c1-12(2)19(23-20(24)17-9-7-13(3)8-10-17)21(25)22-15(5)18-11-14(4)26-16(18)6/h7-12,15,19H,1-6H3,(H,22,25)(H,23,24)/t15-,19-/m1/s1
InChIKeyMVNQMZBXOZGSDG-DNVCBOLYSA-N
MW372.53 g/mol
LogP4.31
Rot. Bonds6

About N-[(2R)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

N-[(2R)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (PubChem CID 39167644) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is N-[(2R)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
PubChem CID39167644
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC NameN-[(2R)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H](C(=O)N[C@H](C)c2cc(C)sc2C)C(C)C)cc1
InChIInChI=1S/C21H28N2O2S/c1-12(2)19(23-20(24)17-9-7-13(3)8-10-17)21(25)22-15(5)18-11-14(4)26-16(18)6/h7-12,15,19H,1-6H3,(H,22,25)(H,23,24)/t15-,19-/m1/s1
InChIKeyMVNQMZBXOZGSDG-DNVCBOLYSA-N
XLogP4.31
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[(2S)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 39167663
4-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 39167661
N-[(2S)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51937950
(2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 51937959
4-(aminomethyl)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzamide;hydrochloride
CID 119287416
3-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methylbenzamide
CID 43696642
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-fluoro-3-methylbenzamide
CID 63212879
2-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 51937947
1,3-bis[1-(2,5-dimethylthiophen-3-yl)ethyl]urea
CID 71897547
(2S)-2-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylbutanamide
CID 61154263
N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-1-oxopropan-2-yl]furan-3-carboxamide
CID 94032663
(2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 51938754

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(2R)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (CID 39167644) is N-[(2R)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(2R)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(2R)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@@H](C(=O)N[C@H](C)c2cc(C)sc2C)C(C)C)cc1.
What is the InChIKey of N-[(2R)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The InChIKey is MVNQMZBXOZGSDG-DNVCBOLYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-12(2)19(23-20(24)17-9-7-13(3)8-10-17)21(25)22-15(5)18-11-14(4)26-16(18)6/h7-12,15,19H,1-6H3,(H,22,25)(H,23,24)/t15-,19-/m1/s1.
What are the key properties of N-[(2R)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
N-[(2R)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide has a molecular weight of 372.53 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 39167644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).