2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide

C26H27BrN2O2S — CID 132620764

IUPAC2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCSc1ccccc1
InChIInChI=1S/C26H27BrN2O2S/c1-28-26(31)24(18-20-9-4-2-5-10-20)29(19-21-11-8-12-22(27)17-21)25(30)15-16-32-23-13-6-3-7-14-23/h2-14,17,24H,15-16,18-19H2,1H3,(H,28,31)
InChIKeyWEJPDOYJLRQGHB-UHFFFAOYSA-N
MW511.49 g/mol
LogP5.32
Rot. Bonds10

About 2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide

2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide (PubChem CID 132620764) has the molecular formula C26H27BrN2O2S and a molecular weight of 511.49 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide
PubChem CID132620764
Molecular FormulaC26H27BrN2O2S
Molecular Weight511.49 g/mol
Exact Mass510.10
IUPAC Name2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCSc1ccccc1
InChIInChI=1S/C26H27BrN2O2S/c1-28-26(31)24(18-20-9-4-2-5-10-20)29(19-21-11-8-12-22(27)17-21)25(30)15-16-32-23-13-6-3-7-14-23/h2-14,17,24H,15-16,18-19H2,1H3,(H,28,31)
InChIKeyWEJPDOYJLRQGHB-UHFFFAOYSA-N
XLogP5.32
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.49
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-methyl-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 100674634
2-[(3-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-methyl-3-phenylpropanamide
CID 132619582
2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide
CID 132619577
2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172909
(2R)-2-[(4-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide
CID 100709130
(2R)-2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100663406
(2S)-2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100519003
2-[(3-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-methyl-3-phenylpropanamide
CID 132623446
2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132619394
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132616909
(2S)-2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-butylpropanamide
CID 100565597
N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100664643

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide (CID 132620764) is 2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCSc1ccccc1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide?
The InChIKey is WEJPDOYJLRQGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O2S/c1-28-26(31)24(18-20-9-4-2-5-10-20)29(19-21-11-8-12-22(27)17-21)25(30)15-16-32-23-13-6-3-7-14-23/h2-14,17,24H,15-16,18-19H2,1H3,(H,28,31).
What are the key properties of 2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide?
2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide has a molecular weight of 511.49 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132620764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).