(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide

C27H34BrClN2O3 — CID 100553887

IUPAC(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C27H34BrClN2O3/c1-4-24(27(33)30-21-11-6-5-7-12-21)31(16-20-10-8-9-13-23(20)29)25(32)17-34-22-14-18(2)26(28)19(3)15-22/h8-10,13-15,21,24H,4-7,11-12,16-17H2,1-3H3,(H,30,33)/t24-/m0/s1
InChIKeyCYVIGYONHNVINU-DEOSSOPVSA-N
MW549.94 g/mol
LogP6.35
Rot. Bonds9

About (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide

(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100553887) has the molecular formula C27H34BrClN2O3 and a molecular weight of 549.94 g/mol. Its IUPAC name is (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100553887
Molecular FormulaC27H34BrClN2O3
Molecular Weight549.94 g/mol
Exact Mass548.14
IUPAC Name(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C27H34BrClN2O3/c1-4-24(27(33)30-21-11-6-5-7-12-21)31(16-20-10-8-9-13-23(20)29)25(32)17-34-22-14-18(2)26(28)19(3)15-22/h8-10,13-15,21,24H,4-7,11-12,16-17H2,1-3H3,(H,30,33)/t24-/m0/s1
InChIKeyCYVIGYONHNVINU-DEOSSOPVSA-N
XLogP6.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.94
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide with MolForge

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Related Compounds

(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100553899
(2S)-2-[(2-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 100555429
(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100694707
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132624597
(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100593521
(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100554104
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132621445
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132621443
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132630338
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide
CID 100569380
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100533637
2-[[2-(4-bromophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132619549

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100553887) is (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Br)c(C)c1.
What is the InChIKey of (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is CYVIGYONHNVINU-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H34BrClN2O3/c1-4-24(27(33)30-21-11-6-5-7-12-21)31(16-20-10-8-9-13-23(20)29)25(32)17-34-22-14-18(2)26(28)19(3)15-22/h8-10,13-15,21,24H,4-7,11-12,16-17H2,1-3H3,(H,30,33)/t24-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 549.94 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100553887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).