(2R)-2-[(3-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide

C23H29BrN2O2S — CID 100725178

IUPAC(2R)-2-[(3-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccc(SCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NCC(C)C)cc1
InChIInChI=1S/C23H29BrN2O2S/c1-16(2)13-25-23(28)18(4)26(14-19-6-5-7-20(24)12-19)22(27)15-29-21-10-8-17(3)9-11-21/h5-12,16,18H,13-15H2,1-4H3,(H,25,28)/t18-/m1/s1
InChIKeyWBCDFZNNGMOGMW-GOSISDBHSA-N
MW477.47 g/mol
LogP5.04
Rot. Bonds9

About (2R)-2-[(3-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide

(2R)-2-[(3-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100725178) has the molecular formula C23H29BrN2O2S and a molecular weight of 477.47 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(3-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID100725178
Molecular FormulaC23H29BrN2O2S
Molecular Weight477.47 g/mol
Exact Mass476.11
IUPAC Name(2R)-2-[(3-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccc(SCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NCC(C)C)cc1
InChIInChI=1S/C23H29BrN2O2S/c1-16(2)13-25-23(28)18(4)26(14-19-6-5-7-20(24)12-19)22(27)15-29-21-10-8-17(3)9-11-21/h5-12,16,18H,13-15H2,1-4H3,(H,25,28)/t18-/m1/s1
InChIKeyWBCDFZNNGMOGMW-GOSISDBHSA-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

(2S)-2-[(3-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)propanamide
CID 100725152
(2S)-2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide
CID 100731338
N-butyl-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide
CID 132707675
(2S)-2-[(3-bromophenyl)methyl-propanoylamino]-N-(2-methylpropyl)propanamide
CID 100730978
2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide
CID 132712296
2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211577
(2S)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-butylpropanamide
CID 100565407
2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172898
2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-butylpropanamide
CID 133151769
N-[(3-bromophenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 100730996
2-[(3-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)propanamide
CID 133152533
(2S)-2-[(3-bromophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100725307

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide (CID 100725178) is (2R)-2-[(3-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide is Cc1ccc(SCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NCC(C)C)cc1.
What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is WBCDFZNNGMOGMW-GOSISDBHSA-N. The full InChI is InChI=1S/C23H29BrN2O2S/c1-16(2)13-25-23(28)18(4)26(14-19-6-5-7-20(24)12-19)22(27)15-29-21-10-8-17(3)9-11-21/h5-12,16,18H,13-15H2,1-4H3,(H,25,28)/t18-/m1/s1.
What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide?
(2R)-2-[(3-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 (2R)-2-[(3-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100725178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).