(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]butanamide

C29H40N2O4 — CID 100599373

IUPAC(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(C(C)C)cc1
InChIInChI=1S/C29H40N2O4/c1-5-27(29(33)30-24-9-7-6-8-10-24)31(19-22-11-15-25(34-4)16-12-22)28(32)20-35-26-17-13-23(14-18-26)21(2)3/h11-18,21,24,27H,5-10,19-20H2,1-4H3,(H,30,33)/t27-/m0/s1
InChIKeyJWJNRCQRMWNVEF-MHZLTWQESA-N
MW480.65 g/mol
LogP5.45
Rot. Bonds11

About (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]butanamide

(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]butanamide (PubChem CID 100599373) has the molecular formula C29H40N2O4 and a molecular weight of 480.65 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]butanamide
PubChem CID100599373
Molecular FormulaC29H40N2O4
Molecular Weight480.65 g/mol
Exact Mass480.30
IUPAC Name(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(C(C)C)cc1
InChIInChI=1S/C29H40N2O4/c1-5-27(29(33)30-24-9-7-6-8-10-24)31(19-22-11-15-25(34-4)16-12-22)28(32)20-35-26-17-13-23(14-18-26)21(2)3/h11-18,21,24,27H,5-10,19-20H2,1-4H3,(H,30,33)/t27-/m0/s1
InChIKeyJWJNRCQRMWNVEF-MHZLTWQESA-N
XLogP5.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]butanamide
CID 132614985
(2S)-2-[[2-(4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100594227
2-[[2-(4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132613943
(2R)-N-cyclohexyl-2-[[2-(4-fluorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100600902
N-cyclopentyl-2-[[2-(4-methoxyphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132611556
N-cyclohexyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132614969
2-[[2-(4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132614500
(2S)-2-[benzyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100574876
N-cyclopentyl-2-[[2-(4-methoxyphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132613364
(2R)-N-cyclohexyl-2-[4-(4-methoxyphenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100598775
2-[(4-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-N-cyclohexylbutanamide
CID 132612093
(2S)-N-cyclohexyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100599323

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]butanamide (CID 100599373) is (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(C(C)C)cc1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]butanamide?
The InChIKey is JWJNRCQRMWNVEF-MHZLTWQESA-N. The full InChI is InChI=1S/C29H40N2O4/c1-5-27(29(33)30-24-9-7-6-8-10-24)31(19-22-11-15-25(34-4)16-12-22)28(32)20-35-26-17-13-23(14-18-26)21(2)3/h11-18,21,24,27H,5-10,19-20H2,1-4H3,(H,30,33)/t27-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]butanamide?
(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]butanamide has a molecular weight of 480.65 g/mol, XLogP of 5.45, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]butanamide is sourced from PubChem (CID 100599373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).