(2S)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide

C21H25BrN2O2S — CID 100645677

IUPAC(2S)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1C
InChIInChI=1S/C21H25BrN2O2S/c1-15-6-4-5-7-18(15)13-27-14-20(25)24(16(2)21(26)23-3)12-17-8-10-19(22)11-9-17/h4-11,16H,12-14H2,1-3H3,(H,23,26)/t16-/m0/s1
InChIKeyUPKSIVAICGCXCF-INIZCTEOSA-N
MW449.41 g/mol
LogP4.15
Rot. Bonds8

About (2S)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide

(2S)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide (PubChem CID 100645677) has the molecular formula C21H25BrN2O2S and a molecular weight of 449.41 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
PubChem CID100645677
Molecular FormulaC21H25BrN2O2S
Molecular Weight449.41 g/mol
Exact Mass448.08
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1C
InChIInChI=1S/C21H25BrN2O2S/c1-15-6-4-5-7-18(15)13-27-14-20(25)24(16(2)21(26)23-3)12-17-8-10-19(22)11-9-17/h4-11,16H,12-14H2,1-3H3,(H,23,26)/t16-/m0/s1
InChIKeyUPKSIVAICGCXCF-INIZCTEOSA-N
XLogP4.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 100634319
(2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100731392
(2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 100572677
(2S)-2-[(2-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 100621577
(2R)-2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 100646016
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132674720
(2S)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 100634872
2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-methylpropanamide
CID 132653824
(2R)-2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-methylpropanamide
CID 100561434
(2R)-2-[(4-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 100645788
N-tert-butyl-2-[(4-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132710667
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100524956

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide (CID 100645677) is (2S)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide is CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1C.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide?
The InChIKey is UPKSIVAICGCXCF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25BrN2O2S/c1-15-6-4-5-7-18(15)13-27-14-20(25)24(16(2)21(26)23-3)12-17-8-10-19(22)11-9-17/h4-11,16H,12-14H2,1-3H3,(H,23,26)/t16-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide?
(2S)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide has a molecular weight of 449.41 g/mol, XLogP of 4.15, 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-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100645677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).