2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide

C25H33BrN2O2S — CID 133145798

IUPAC2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide
SMILESCc1cc(C)cc(CSCC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C25H33BrN2O2S/c1-17-10-18(2)12-21(11-17)15-31-16-23(29)28(14-20-8-7-9-22(26)13-20)19(3)24(30)27-25(4,5)6/h7-13,19H,14-16H2,1-6H3,(H,27,30)
InChIKeyWPEMSWYBFJJIHU-UHFFFAOYSA-N
MW505.52 g/mol
LogP5.63
Rot. Bonds8

About 2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide

2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide (PubChem CID 133145798) has the molecular formula C25H33BrN2O2S and a molecular weight of 505.52 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide
PubChem CID133145798
Molecular FormulaC25H33BrN2O2S
Molecular Weight505.52 g/mol
Exact Mass504.14
IUPAC Name2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide
SMILESCc1cc(C)cc(CSCC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C25H33BrN2O2S/c1-17-10-18(2)12-21(11-17)15-31-16-23(29)28(14-20-8-7-9-22(26)13-20)19(3)24(30)27-25(4,5)6/h7-13,19H,14-16H2,1-6H3,(H,27,30)
InChIKeyWPEMSWYBFJJIHU-UHFFFAOYSA-N
XLogP5.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.52
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide
CID 133145808
2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide
CID 133146046
N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132710663
2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 133198804
2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133227344
2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132714243
(2S)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 100634872
2-[(2-benzylsulfanylacetyl)-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide
CID 132612720
2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-tert-butylpropanamide
CID 133146089
2-[(2-benzylsulfanylacetyl)-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132711031
N-butan-2-yl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132714282
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132674720

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide (CID 133145798) is 2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide is Cc1cc(C)cc(CSCC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC(C)(C)C)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide?
The InChIKey is WPEMSWYBFJJIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN2O2S/c1-17-10-18(2)12-21(11-17)15-31-16-23(29)28(14-20-8-7-9-22(26)13-20)19(3)24(30)27-25(4,5)6/h7-13,19H,14-16H2,1-6H3,(H,27,30).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide?
2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide has a molecular weight of 505.52 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 133145798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).