2-[(2-amino-4-methylsulfanylbutanoyl)amino]-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide

C23H22BrClN6O4S — CID 85237264

IUPAC2-[(2-amino-4-methylsulfanylbutanoyl)amino]-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide
SMILESCSCCC(N)C(=O)Nc1ccccc1C(=O)NC(=O)Nc1ccc(Oc2ncc(Br)cn2)c(Cl)c1
InChIInChI=1S/C23H22BrClN6O4S/c1-36-9-8-17(26)21(33)30-18-5-3-2-4-15(18)20(32)31-22(34)29-14-6-7-19(16(25)10-14)35-23-27-11-13(24)12-28-23/h2-7,10-12,17H,8-9,26H2,1H3,(H,30,33)(H2,29,31,32,34)
InChIKeyWYNPEZZPBKBPIZ-UHFFFAOYSA-N
MW593.89 g/mol
LogP4.67
Rot. Bonds9

About 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide

2-[(2-amino-4-methylsulfanylbutanoyl)amino]-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide (PubChem CID 85237264) has the molecular formula C23H22BrClN6O4S and a molecular weight of 593.89 g/mol. Its IUPAC name is 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide.

Molecular Properties

Compound Name2-[(2-amino-4-methylsulfanylbutanoyl)amino]-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide
PubChem CID85237264
Molecular FormulaC23H22BrClN6O4S
Molecular Weight593.89 g/mol
Exact Mass592.03
IUPAC Name2-[(2-amino-4-methylsulfanylbutanoyl)amino]-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide
SMILESCSCCC(N)C(=O)Nc1ccccc1C(=O)NC(=O)Nc1ccc(Oc2ncc(Br)cn2)c(Cl)c1
InChIInChI=1S/C23H22BrClN6O4S/c1-36-9-8-17(26)21(33)30-18-5-3-2-4-15(18)20(32)31-22(34)29-14-6-7-19(16(25)10-14)35-23-27-11-13(24)12-28-23/h2-7,10-12,17H,8-9,26H2,1H3,(H,30,33)(H2,29,31,32,34)
InChIKeyWYNPEZZPBKBPIZ-UHFFFAOYSA-N
XLogP4.67
TPSA148.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.89
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide with MolForge

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Related Compounds

2-(2-aminopropanoylamino)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide
CID 15295814
N-[[4-(5-bromopyrimidin-2-yl)oxy-3-(methylsulfanylmethyl)phenyl]carbamoyl]-2-(dimethylamino)benzamide
CID 24834296
N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2,6-dinitrobenzamide
CID 15721590
2-chloro-N-[[3-chloro-4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]carbamoyl]benzamide
CID 70629375
(2R)-2-amino-N-(2-chlorophenyl)-4-methylsulfanylbutanamide
CID 104906824
methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate
CID 104907008
(2R)-2-amino-N-(3-bromoquinolin-8-yl)-4-methylsulfanylbutanamide
CID 104909142
1-(2-aminophenyl)-3-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]urea
CID 129194170
(2R)-2-amino-N-(2-bromophenyl)-4-methylsulfanylbutanamide
CID 104906820
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chlorobenzamide
CID 61179378
(2S)-2-amino-N-(4-chloro-3-methoxyphenyl)-4-methylsulfanylbutanamide
CID 107621717
(2S)-2-amino-N-(2-ethoxyphenyl)-4-methylsulfanylbutanamide
CID 22691913

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide?
The IUPAC name of 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide (CID 85237264) is 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide.
What is the SMILES notation for 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide?
The canonical SMILES for 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide is CSCCC(N)C(=O)Nc1ccccc1C(=O)NC(=O)Nc1ccc(Oc2ncc(Br)cn2)c(Cl)c1.
What is the InChIKey of 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide?
The InChIKey is WYNPEZZPBKBPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClN6O4S/c1-36-9-8-17(26)21(33)30-18-5-3-2-4-15(18)20(32)31-22(34)29-14-6-7-19(16(25)10-14)35-23-27-11-13(24)12-28-23/h2-7,10-12,17H,8-9,26H2,1H3,(H,30,33)(H2,29,31,32,34).
What are the key properties of 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide?
2-[(2-amino-4-methylsulfanylbutanoyl)amino]-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide has a molecular weight of 593.89 g/mol, XLogP of 4.67, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide is sourced from PubChem (CID 85237264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).