2-bromo-N-[(2S)-1-[3-(cyclopropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C22H24BrN3O3S — CID 26993785

IUPAC2-bromo-N-[(2S)-1-[3-(cyclopropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCC[C@H](NC(=O)c1ccccc1Br)C(=O)Nc1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C22H24BrN3O3S/c1-30-12-11-19(26-21(28)17-7-2-3-8-18(17)23)22(29)25-16-6-4-5-14(13-16)20(27)24-15-9-10-15/h2-8,13,15,19H,9-12H2,1H3,(H,24,27)(H,25,29)(H,26,28)/t19-/m0/s1
InChIKeyUCHRXYSTBPNMFX-IBGZPJMESA-N
MW490.42 g/mol
LogP3.83
Rot. Bonds9

About 2-bromo-N-[(2S)-1-[3-(cyclopropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2-bromo-N-[(2S)-1-[3-(cyclopropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 26993785) has the molecular formula C22H24BrN3O3S and a molecular weight of 490.42 g/mol. Its IUPAC name is 2-bromo-N-[(2S)-1-[3-(cyclopropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(2S)-1-[3-(cyclopropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID26993785
Molecular FormulaC22H24BrN3O3S
Molecular Weight490.42 g/mol
Exact Mass489.07
IUPAC Name2-bromo-N-[(2S)-1-[3-(cyclopropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCC[C@H](NC(=O)c1ccccc1Br)C(=O)Nc1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C22H24BrN3O3S/c1-30-12-11-19(26-21(28)17-7-2-3-8-18(17)23)22(29)25-16-6-4-5-14(13-16)20(27)24-15-9-10-15/h2-8,13,15,19H,9-12H2,1H3,(H,24,27)(H,25,29)(H,26,28)/t19-/m0/s1
InChIKeyUCHRXYSTBPNMFX-IBGZPJMESA-N
XLogP3.83
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.42
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9165453
2-bromo-N-[1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001578
2-bromo-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 2473835
methyl 2-[3-[[(2R)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]phenoxy]acetate
CID 51939267
methyl 2-[3-[[(2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]phenoxy]acetate
CID 51939268
2-bromo-N-[1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001995
2-chloro-N-[1-[3-(3-ethoxypropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55973390
2-chloro-N-cyclopropyl-4-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]benzamide
CID 55971177
N-[1-[(2-anilino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide
CID 55861268
2-bromo-N-[1-(5-fluoro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 134062578
2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 3847081
2-bromo-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9164086

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2S)-1-[3-(cyclopropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[(2S)-1-[3-(cyclopropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 26993785) is 2-bromo-N-[(2S)-1-[3-(cyclopropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[(2S)-1-[3-(cyclopropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[(2S)-1-[3-(cyclopropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCC[C@H](NC(=O)c1ccccc1Br)C(=O)Nc1cccc(C(=O)NC2CC2)c1.
What is the InChIKey of 2-bromo-N-[(2S)-1-[3-(cyclopropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is UCHRXYSTBPNMFX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24BrN3O3S/c1-30-12-11-19(26-21(28)17-7-2-3-8-18(17)23)22(29)25-16-6-4-5-14(13-16)20(27)24-15-9-10-15/h2-8,13,15,19H,9-12H2,1H3,(H,24,27)(H,25,29)(H,26,28)/t19-/m0/s1.
What are the key properties of 2-bromo-N-[(2S)-1-[3-(cyclopropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-bromo-N-[(2S)-1-[3-(cyclopropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 490.42 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2S)-1-[3-(cyclopropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 26993785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).