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

C21H28N2O2S — CID 51937950

IUPACN-[(2S)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
SMILESCc1cc([C@@H](C)NC(=O)[C@@H](NC(=O)c2ccccc2C)C(C)C)c(C)s1
InChIInChI=1S/C21H28N2O2S/c1-12(2)19(23-20(24)17-10-8-7-9-13(17)3)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
InChIKeyIYIRKOBKIUVYLH-BEFAXECRSA-N
MW372.53 g/mol
LogP4.31
Rot. Bonds6

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

N-[(2S)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide (PubChem CID 51937950) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is N-[(2S)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
PubChem CID51937950
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC NameN-[(2S)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
SMILESCc1cc([C@@H](C)NC(=O)[C@@H](NC(=O)c2ccccc2C)C(C)C)c(C)s1
InChIInChI=1S/C21H28N2O2S/c1-12(2)19(23-20(24)17-10-8-7-9-13(17)3)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
InChIKeyIYIRKOBKIUVYLH-BEFAXECRSA-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

N-[(2S)-1-[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51709372
N-[2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-oxoethyl]-2-methylbenzamide
CID 75414577
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-[(2R)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 39167644
(2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 51937959
2-methyl-N-[3-methyl-1-(1-naphthalen-2-ylethylamino)-1-oxobutan-2-yl]benzamide
CID 43011329
2-methyl-N-[(2S)-3-methyl-1-[[(1S)-1-naphthalen-2-ylethyl]amino]-1-oxobutan-2-yl]benzamide
CID 34763220
2-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 51937947
(2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 51938754
N-[1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 43011675
(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid
CID 2393671

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The IUPAC name of N-[(2S)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide (CID 51937950) is N-[(2S)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide is Cc1cc([C@@H](C)NC(=O)[C@@H](NC(=O)c2ccccc2C)C(C)C)c(C)s1.
What is the InChIKey of N-[(2S)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The InChIKey is IYIRKOBKIUVYLH-BEFAXECRSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-12(2)19(23-20(24)17-10-8-7-9-13(17)3)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-[(2S)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
N-[(2S)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-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-[(2S)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 51937950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).