(2R)-2-[(4-bromophenyl)methyl]-4-(5-tert-butylthiophen-2-yl)-N-methylsulfonyl-4-oxobutanamide

C20H24BrNO4S2 — CID 162215236

IUPAC(2R)-2-[(4-bromophenyl)methyl]-4-(5-tert-butylthiophen-2-yl)-N-methylsulfonyl-4-oxobutanamide
SMILESCC(C)(C)c1ccc(C(=O)C[C@@H](Cc2ccc(Br)cc2)C(=O)NS(C)(=O)=O)s1
InChIInChI=1S/C20H24BrNO4S2/c1-20(2,3)18-10-9-17(27-18)16(23)12-14(19(24)22-28(4,25)26)11-13-5-7-15(21)8-6-13/h5-10,14H,11-12H2,1-4H3,(H,22,24)/t14-/m1/s1
InChIKeyHNKPCLWZDCMPRJ-CQSZACIVSA-N
MW486.45 g/mol
LogP4.32
Rot. Bonds7

About (2R)-2-[(4-bromophenyl)methyl]-4-(5-tert-butylthiophen-2-yl)-N-methylsulfonyl-4-oxobutanamide

(2R)-2-[(4-bromophenyl)methyl]-4-(5-tert-butylthiophen-2-yl)-N-methylsulfonyl-4-oxobutanamide (PubChem CID 162215236) has the molecular formula C20H24BrNO4S2 and a molecular weight of 486.45 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl]-4-(5-tert-butylthiophen-2-yl)-N-methylsulfonyl-4-oxobutanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)methyl]-4-(5-tert-butylthiophen-2-yl)-N-methylsulfonyl-4-oxobutanamide
PubChem CID162215236
Molecular FormulaC20H24BrNO4S2
Molecular Weight486.45 g/mol
Exact Mass485.03
IUPAC Name(2R)-2-[(4-bromophenyl)methyl]-4-(5-tert-butylthiophen-2-yl)-N-methylsulfonyl-4-oxobutanamide
SMILESCC(C)(C)c1ccc(C(=O)C[C@@H](Cc2ccc(Br)cc2)C(=O)NS(C)(=O)=O)s1
InChIInChI=1S/C20H24BrNO4S2/c1-20(2,3)18-10-9-17(27-18)16(23)12-14(19(24)22-28(4,25)26)11-13-5-7-15(21)8-6-13/h5-10,14H,11-12H2,1-4H3,(H,22,24)/t14-/m1/s1
InChIKeyHNKPCLWZDCMPRJ-CQSZACIVSA-N
XLogP4.32
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-tert-butylthiophen-2-yl)-3-methylpentan-1-one
CID 114874097
tert-butyl (2R)-2-[[(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoate
CID 121406829
(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(4-ethoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
CID 147415421
(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[3-fluoro-4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
CID 158411650
(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptylphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
CID 157348837
(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
CID 148796806
(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoate
CID 159895325
2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]hexanoic acid
CID 158454483
N-[(2S)-1-(4-bromophenyl)propan-2-yl]methanesulfonamide
CID 94145530
tert-butyl 3-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-hydroxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]cyclobutane-1-carboxylate
CID 159729216
(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-cyclopropylacetic acid
CID 158330926
2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(dimethylamino)propanoic acid
CID 146782813

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl]-4-(5-tert-butylthiophen-2-yl)-N-methylsulfonyl-4-oxobutanamide?
The IUPAC name of (2R)-2-[(4-bromophenyl)methyl]-4-(5-tert-butylthiophen-2-yl)-N-methylsulfonyl-4-oxobutanamide (CID 162215236) is (2R)-2-[(4-bromophenyl)methyl]-4-(5-tert-butylthiophen-2-yl)-N-methylsulfonyl-4-oxobutanamide.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl]-4-(5-tert-butylthiophen-2-yl)-N-methylsulfonyl-4-oxobutanamide?
The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl]-4-(5-tert-butylthiophen-2-yl)-N-methylsulfonyl-4-oxobutanamide is CC(C)(C)c1ccc(C(=O)C[C@@H](Cc2ccc(Br)cc2)C(=O)NS(C)(=O)=O)s1.
What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl]-4-(5-tert-butylthiophen-2-yl)-N-methylsulfonyl-4-oxobutanamide?
The InChIKey is HNKPCLWZDCMPRJ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24BrNO4S2/c1-20(2,3)18-10-9-17(27-18)16(23)12-14(19(24)22-28(4,25)26)11-13-5-7-15(21)8-6-13/h5-10,14H,11-12H2,1-4H3,(H,22,24)/t14-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)methyl]-4-(5-tert-butylthiophen-2-yl)-N-methylsulfonyl-4-oxobutanamide?
(2R)-2-[(4-bromophenyl)methyl]-4-(5-tert-butylthiophen-2-yl)-N-methylsulfonyl-4-oxobutanamide has a molecular weight of 486.45 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromophenyl)methyl]-4-(5-tert-butylthiophen-2-yl)-N-methylsulfonyl-4-oxobutanamide is sourced from PubChem (CID 162215236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).