2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-butylpropanamide

C24H31BrN2O2S — CID 133151769

IUPAC2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C24H31BrN2O2S/c1-4-5-14-26-24(29)19(3)27(17-20-7-6-8-21(25)16-20)23(28)13-15-30-22-11-9-18(2)10-12-22/h6-12,16,19H,4-5,13-15,17H2,1-3H3,(H,26,29)
InChIKeyCDOICNIJZQGXBD-UHFFFAOYSA-N
MW491.50 g/mol
LogP5.57
Rot. Bonds11

About 2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-butylpropanamide

2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-butylpropanamide (PubChem CID 133151769) has the molecular formula C24H31BrN2O2S and a molecular weight of 491.50 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-butylpropanamide
PubChem CID133151769
Molecular FormulaC24H31BrN2O2S
Molecular Weight491.50 g/mol
Exact Mass490.13
IUPAC Name2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C24H31BrN2O2S/c1-4-5-14-26-24(29)19(3)27(17-20-7-6-8-21(25)16-20)23(28)13-15-30-22-11-9-18(2)10-12-22/h6-12,16,19H,4-5,13-15,17H2,1-3H3,(H,26,29)
InChIKeyCDOICNIJZQGXBD-UHFFFAOYSA-N
XLogP5.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.50
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-butylpropanamide
CID 100565597
2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide
CID 132617292
(2S)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-butylpropanamide
CID 100565407
(2R)-2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100663406
N-butyl-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide
CID 132707675
(2R)-2-[(3-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide
CID 100725178
(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
CID 100558400
N-ethyl-2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
CID 132664691
N-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 133152021
(2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide
CID 100571204
(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
CID 100533308
2-[(3-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)propanamide
CID 133152533

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-butylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-butylpropanamide (CID 133151769) is 2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-butylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-butylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CCSc1ccc(C)cc1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-butylpropanamide?
The InChIKey is CDOICNIJZQGXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O2S/c1-4-5-14-26-24(29)19(3)27(17-20-7-6-8-21(25)16-20)23(28)13-15-30-22-11-9-18(2)10-12-22/h6-12,16,19H,4-5,13-15,17H2,1-3H3,(H,26,29).
What are the key properties of 2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-butylpropanamide?
2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-butylpropanamide has a molecular weight of 491.50 g/mol, XLogP of 5.57, 11 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-(4-methylphenyl)sulfanylpropanoyl]amino]-N-butylpropanamide is sourced from PubChem (CID 133151769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).