(2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbutanamide

C28H37ClN2O3 — CID 100562207

IUPAC(2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)C
InChIInChI=1S/C28H37ClN2O3/c1-4-25(28(33)30-23-10-6-5-7-11-23)31(18-21-14-16-22(29)17-15-21)27(32)19-34-26-13-9-8-12-24(26)20(2)3/h8-9,12-17,20,23,25H,4-7,10-11,18-19H2,1-3H3,(H,30,33)/t25-/m0/s1
InChIKeyXPKRYAUEWQPDLP-VWLOTQADSA-N
MW485.07 g/mol
LogP6.10
Rot. Bonds10

About (2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbutanamide

(2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbutanamide (PubChem CID 100562207) has the molecular formula C28H37ClN2O3 and a molecular weight of 485.07 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
PubChem CID100562207
Molecular FormulaC28H37ClN2O3
Molecular Weight485.07 g/mol
Exact Mass484.25
IUPAC Name(2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)C
InChIInChI=1S/C28H37ClN2O3/c1-4-25(28(33)30-23-10-6-5-7-11-23)31(18-21-14-16-22(29)17-15-21)27(32)19-34-26-13-9-8-12-24(26)20(2)3/h8-9,12-17,20,23,25H,4-7,10-11,18-19H2,1-3H3,(H,30,33)/t25-/m0/s1
InChIKeyXPKRYAUEWQPDLP-VWLOTQADSA-N
XLogP6.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.07
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 100562213
2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177867
N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]butanamide
CID 132612919
(2R)-2-[(2-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 100555559
(2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100576885
(2S)-2-[(4-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexylbutanamide
CID 100560742
2-[(4-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-N-cyclohexylbutanamide
CID 132612093
2-[benzyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175887
N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]butanamide
CID 132612918
2-[[2-(4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132614500
2-[benzyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclopentylpropanamide
CID 132947940
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132627979

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbutanamide (CID 100562207) is (2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)C.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbutanamide?
The InChIKey is XPKRYAUEWQPDLP-VWLOTQADSA-N. The full InChI is InChI=1S/C28H37ClN2O3/c1-4-25(28(33)30-23-10-6-5-7-11-23)31(18-21-14-16-22(29)17-15-21)27(32)19-34-26-13-9-8-12-24(26)20(2)3/h8-9,12-17,20,23,25H,4-7,10-11,18-19H2,1-3H3,(H,30,33)/t25-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbutanamide?
(2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbutanamide has a molecular weight of 485.07 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100562207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).