(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide

C24H29BrN2O2S — CID 100565715

IUPAC(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)CSc1ccccc1
InChIInChI=1S/C24H29BrN2O2S/c1-18(24(29)26-21-8-4-2-5-9-21)27(16-19-12-14-20(25)15-13-19)23(28)17-30-22-10-6-3-7-11-22/h3,6-7,10-15,18,21H,2,4-5,8-9,16-17H2,1H3,(H,26,29)/t18-/m0/s1
InChIKeyLTJZHGUFUZAFQJ-SFHVURJKSA-N
MW489.48 g/mol
LogP5.41
Rot. Bonds8

About (2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide

(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide (PubChem CID 100565715) has the molecular formula C24H29BrN2O2S and a molecular weight of 489.48 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide
PubChem CID100565715
Molecular FormulaC24H29BrN2O2S
Molecular Weight489.48 g/mol
Exact Mass488.11
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)CSc1ccccc1
InChIInChI=1S/C24H29BrN2O2S/c1-18(24(29)26-21-8-4-2-5-9-21)27(16-19-12-14-20(25)15-13-19)23(28)17-30-22-10-6-3-7-11-22/h3,6-7,10-15,18,21H,2,4-5,8-9,16-17H2,1H3,(H,26,29)/t18-/m0/s1
InChIKeyLTJZHGUFUZAFQJ-SFHVURJKSA-N
XLogP5.41
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.48
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide
CID 132984702
2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylpropanamide
CID 133175258
(2R)-2-[(4-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide
CID 100565947
(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633162
2-[benzyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 132619785
(2R)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 100523683
2-[benzyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclopentylpropanamide
CID 132985536
2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexylpropanamide
CID 132616694
2-[(3-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide
CID 133196589
2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclopentylpropanamide
CID 132614825
(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-butylpropanamide
CID 100572611
(2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylbutanamide
CID 100522229

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide (CID 100565715) is (2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide is C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)CSc1ccccc1.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide?
The InChIKey is LTJZHGUFUZAFQJ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H29BrN2O2S/c1-18(24(29)26-21-8-4-2-5-9-21)27(16-19-12-14-20(25)15-13-19)23(28)17-30-22-10-6-3-7-11-22/h3,6-7,10-15,18,21H,2,4-5,8-9,16-17H2,1H3,(H,26,29)/t18-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide?
(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide has a molecular weight of 489.48 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100565715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).