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

C23H29BrN2O2S — CID 100565597

IUPAC(2S)-2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCSc1ccccc1
InChIInChI=1S/C23H29BrN2O2S/c1-3-4-14-25-23(28)18(2)26(17-19-9-8-10-20(24)16-19)22(27)13-15-29-21-11-6-5-7-12-21/h5-12,16,18H,3-4,13-15,17H2,1-2H3,(H,25,28)/t18-/m0/s1
InChIKeyWYUPIJZBTYRUAW-SFHVURJKSA-N
MW477.47 g/mol
LogP5.26
Rot. Bonds11

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

(2S)-2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-butylpropanamide (PubChem CID 100565597) has the molecular formula C23H29BrN2O2S and a molecular weight of 477.47 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-butylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-butylpropanamide
PubChem CID100565597
Molecular FormulaC23H29BrN2O2S
Molecular Weight477.47 g/mol
Exact Mass476.11
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCSc1ccccc1
InChIInChI=1S/C23H29BrN2O2S/c1-3-4-14-25-23(28)18(2)26(17-19-9-8-10-20(24)16-19)22(27)13-15-29-21-11-6-5-7-12-21/h5-12,16,18H,3-4,13-15,17H2,1-2H3,(H,25,28)/t18-/m0/s1
InChIKeyWYUPIJZBTYRUAW-SFHVURJKSA-N
XLogP5.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.47
LogP ≤ 55.26
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

2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-butylpropanamide
CID 133151769
2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide
CID 132617292
(2R)-2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100663406
(2S)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-butylpropanamide
CID 100565407
2-[(3-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylpropanamide
CID 132947683
2-[(4-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-ethylpropanamide
CID 132612736
(2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide
CID 100571204
(2S)-N-butyl-2-[(2-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide
CID 100558343
2-[(3-bromophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-butylpropanamide
CID 133152030
(2S)-2-[(3-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)propanamide
CID 100725152
N-[(3-bromophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]-3,3-diphenylpropanamide
CID 132620263
2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-butyl-3-phenylpropanamide
CID 133152410

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-butylpropanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-butylpropanamide (CID 100565597) is (2S)-2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-butylpropanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-butylpropanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-butylpropanamide is CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCSc1ccccc1.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-butylpropanamide?
The InChIKey is WYUPIJZBTYRUAW-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29BrN2O2S/c1-3-4-14-25-23(28)18(2)26(17-19-9-8-10-20(24)16-19)22(27)13-15-29-21-11-6-5-7-12-21/h5-12,16,18H,3-4,13-15,17H2,1-2H3,(H,25,28)/t18-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-butylpropanamide?
(2S)-2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-butylpropanamide has a molecular weight of 477.47 g/mol, XLogP of 5.26, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-butylpropanamide is sourced from PubChem (CID 100565597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).