2-bromo-N-[(2S)-1-[[(1R)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide

C22H27BrN2O2 — CID 51709383

IUPAC2-bromo-N-[(2S)-1-[[(1R)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCc1ccc(C)c([C@@H](C)NC(=O)[C@@H](NC(=O)c2ccccc2Br)C(C)C)c1
InChIInChI=1S/C22H27BrN2O2/c1-13(2)20(25-21(26)17-8-6-7-9-19(17)23)22(27)24-16(5)18-12-14(3)10-11-15(18)4/h6-13,16,20H,1-5H3,(H,24,27)(H,25,26)/t16-,20+/m1/s1
InChIKeyDRGHUXISHWSAHR-UZLBHIALSA-N
MW431.37 g/mol
LogP4.70
Rot. Bonds6

About 2-bromo-N-[(2S)-1-[[(1R)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide

2-bromo-N-[(2S)-1-[[(1R)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 51709383) has the molecular formula C22H27BrN2O2 and a molecular weight of 431.37 g/mol. Its IUPAC name is 2-bromo-N-[(2S)-1-[[(1R)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(2S)-1-[[(1R)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID51709383
Molecular FormulaC22H27BrN2O2
Molecular Weight431.37 g/mol
Exact Mass430.13
IUPAC Name2-bromo-N-[(2S)-1-[[(1R)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCc1ccc(C)c([C@@H](C)NC(=O)[C@@H](NC(=O)c2ccccc2Br)C(C)C)c1
InChIInChI=1S/C22H27BrN2O2/c1-13(2)20(25-21(26)17-8-6-7-9-19(17)23)22(27)24-16(5)18-12-14(3)10-11-15(18)4/h6-13,16,20H,1-5H3,(H,24,27)(H,25,26)/t16-,20+/m1/s1
InChIKeyDRGHUXISHWSAHR-UZLBHIALSA-N
XLogP4.70
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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-[1-[1-(2,5-dimethylphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 46564443
2,5-dibromo-N-[1-(2,5-dimethylphenyl)ethyl]benzamide
CID 114371335
3-methyl-N-[3-methyl-1-[1-(2-methylphenyl)ethylamino]-1-oxobutan-2-yl]benzamide
CID 112762442
2-bromo-N-[1-(2-bromophenyl)ethyl]-5-methylbenzamide
CID 81110213
N-[(2S)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51937950
2-bromo-N-[1-(2-bromophenyl)ethyl]benzamide
CID 42998507
N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-2-bromobenzamide
CID 17391425
2,5-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]benzamide
CID 31178331
(2-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 24566770
(4-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 7534292
N-[1-(2,5-dimethylphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 17495468

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2S)-1-[[(1R)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[(2S)-1-[[(1R)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 51709383) is 2-bromo-N-[(2S)-1-[[(1R)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[(2S)-1-[[(1R)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[(2S)-1-[[(1R)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide is Cc1ccc(C)c([C@@H](C)NC(=O)[C@@H](NC(=O)c2ccccc2Br)C(C)C)c1.
What is the InChIKey of 2-bromo-N-[(2S)-1-[[(1R)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is DRGHUXISHWSAHR-UZLBHIALSA-N. The full InChI is InChI=1S/C22H27BrN2O2/c1-13(2)20(25-21(26)17-8-6-7-9-19(17)23)22(27)24-16(5)18-12-14(3)10-11-15(18)4/h6-13,16,20H,1-5H3,(H,24,27)(H,25,26)/t16-,20+/m1/s1.
What are the key properties of 2-bromo-N-[(2S)-1-[[(1R)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
2-bromo-N-[(2S)-1-[[(1R)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 431.37 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2S)-1-[[(1R)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 51709383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).