(2S)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide

C28H38N2O4 — CID 100600972

IUPAC(2S)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1cccc(C)c1C
InChIInChI=1S/C28H38N2O4/c1-5-25(28(32)29-23-11-7-6-8-12-23)30(18-22-14-16-24(33-4)17-15-22)27(31)19-34-26-13-9-10-20(2)21(26)3/h9-10,13-17,23,25H,5-8,11-12,18-19H2,1-4H3,(H,29,32)/t25-/m0/s1
InChIKeyHUGUGAZUWAEROZ-VWLOTQADSA-N
MW466.62 g/mol
LogP4.95
Rot. Bonds10

About (2S)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide

(2S)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide (PubChem CID 100600972) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
PubChem CID100600972
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Name(2S)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1cccc(C)c1C
InChIInChI=1S/C28H38N2O4/c1-5-25(28(32)29-23-11-7-6-8-12-23)30(18-22-14-16-24(33-4)17-15-22)27(31)19-34-26-13-9-10-20(2)21(26)3/h9-10,13-17,23,25H,5-8,11-12,18-19H2,1-4H3,(H,29,32)/t25-/m0/s1
InChIKeyHUGUGAZUWAEROZ-VWLOTQADSA-N
XLogP4.95
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100548875
N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132613112
(2S)-N-cyclohexyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100599323
(2R)-N-cyclohexyl-2-[[2-(4-fluorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100600902
(2R)-N-cyclohexyl-2-[[2-(2-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100542461
N-cyclohexyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132614969
(2S)-2-[benzyl-[2-(2-methylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 100522106
N-cyclopentyl-2-[[2-(4-methoxyphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132611556
N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
CID 132616847
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
CID 100592705
(2S)-2-[[2-(4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100594227
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132629738

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide (CID 100600972) is (2S)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1cccc(C)c1C.
What is the InChIKey of (2S)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide?
The InChIKey is HUGUGAZUWAEROZ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-5-25(28(32)29-23-11-7-6-8-12-23)30(18-22-14-16-24(33-4)17-15-22)27(31)19-34-26-13-9-10-20(2)21(26)3/h9-10,13-17,23,25H,5-8,11-12,18-19H2,1-4H3,(H,29,32)/t25-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide?
(2S)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 466.62 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100600972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).