2-[benzyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide

C28H31BrN2O2S — CID 132625049

IUPAC2-[benzyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C28H31BrN2O2S/c1-2-17-30-28(33)26(18-22-9-5-3-6-10-22)31(19-23-11-7-4-8-12-23)27(32)21-34-20-24-13-15-25(29)16-14-24/h3-16,26H,2,17-21H2,1H3,(H,30,33)
InChIKeyARSWBXCCHFTNGD-UHFFFAOYSA-N
MW539.54 g/mol
LogP5.85
Rot. Bonds12

About 2-[benzyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide

2-[benzyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132625049) has the molecular formula C28H31BrN2O2S and a molecular weight of 539.54 g/mol. Its IUPAC name is 2-[benzyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132625049
Molecular FormulaC28H31BrN2O2S
Molecular Weight539.54 g/mol
Exact Mass538.13
IUPAC Name2-[benzyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C28H31BrN2O2S/c1-2-17-30-28(33)26(18-22-9-5-3-6-10-22)31(19-23-11-7-4-8-12-23)27(32)21-34-20-24-13-15-25(29)16-14-24/h3-16,26H,2,17-21H2,1H3,(H,30,33)
InChIKeyARSWBXCCHFTNGD-UHFFFAOYSA-N
XLogP5.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.54
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132627402
2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132638914
(2R)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100523812
2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228778
2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-butyl-3-phenylpropanamide
CID 133152402
2-[(4-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133206325
2-[(4-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132627400
2-[(4-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132620544
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133258342
(2R)-2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-propylbutanamide
CID 100536693
2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132625062
2-[(4-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257878

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[benzyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide (CID 132625049) is 2-[benzyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[benzyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(Br)cc1.
What is the InChIKey of 2-[benzyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is ARSWBXCCHFTNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN2O2S/c1-2-17-30-28(33)26(18-22-9-5-3-6-10-22)31(19-23-11-7-4-8-12-23)27(32)21-34-20-24-13-15-25(29)16-14-24/h3-16,26H,2,17-21H2,1H3,(H,30,33).
What are the key properties of 2-[benzyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide?
2-[benzyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 539.54 g/mol, XLogP of 5.85, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132625049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).