(2S)-2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide

C23H29BrN2O2S — CID 100731338

IUPAC(2S)-2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccc(SCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)cc1
InChIInChI=1S/C23H29BrN2O2S/c1-16(2)13-25-23(28)18(4)26(14-19-7-9-20(24)10-8-19)22(27)15-29-21-11-5-17(3)6-12-21/h5-12,16,18H,13-15H2,1-4H3,(H,25,28)/t18-/m0/s1
InChIKeyVHNHFJYJYXXNNX-SFHVURJKSA-N
MW477.47 g/mol
LogP5.04
Rot. Bonds9

About (2S)-2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide

(2S)-2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100731338) has the molecular formula C23H29BrN2O2S and a molecular weight of 477.47 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID100731338
Molecular FormulaC23H29BrN2O2S
Molecular Weight477.47 g/mol
Exact Mass476.11
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccc(SCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)cc1
InChIInChI=1S/C23H29BrN2O2S/c1-16(2)13-25-23(28)18(4)26(14-19-7-9-20(24)10-8-19)22(27)15-29-21-11-5-17(3)6-12-21/h5-12,16,18H,13-15H2,1-4H3,(H,25,28)/t18-/m0/s1
InChIKeyVHNHFJYJYXXNNX-SFHVURJKSA-N
XLogP5.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.47
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide
CID 132712296
(2R)-2-[(3-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide
CID 100725178
2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylpropanamide
CID 133175258
(2R)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100731615
(2S)-2-[(4-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100731416
2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)butanamide
CID 132716049
(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-butylpropanamide
CID 100572611
(2S)-2-[(3-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)propanamide
CID 100725152
2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)propanamide
CID 132711535
N-[(4-bromophenyl)methyl]-4-(4-methylphenoxy)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 100734684
(2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100731392
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132726963

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide (CID 100731338) is (2S)-2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide is Cc1ccc(SCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)cc1.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is VHNHFJYJYXXNNX-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29BrN2O2S/c1-16(2)13-25-23(28)18(4)26(14-19-7-9-20(24)10-8-19)22(27)15-29-21-11-5-17(3)6-12-21/h5-12,16,18H,13-15H2,1-4H3,(H,25,28)/t18-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide?
(2S)-2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 477.47 g/mol, XLogP of 5.04, 9 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-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100731338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).