(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide

C29H40N2O4 — CID 100592705

IUPAC(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)cc(C)c1C
InChIInChI=1S/C29H40N2O4/c1-6-26(29(33)30-24-12-8-7-9-13-24)31(18-23-11-10-14-25(17-23)34-5)28(32)19-35-27-16-20(2)15-21(3)22(27)4/h10-11,14-17,24,26H,6-9,12-13,18-19H2,1-5H3,(H,30,33)/t26-/m0/s1
InChIKeyQVVIXGQHDBGXNH-SANMLTNESA-N
MW480.65 g/mol
LogP5.26
Rot. Bonds10

About (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide

(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide (PubChem CID 100592705) has the molecular formula C29H40N2O4 and a molecular weight of 480.65 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
PubChem CID100592705
Molecular FormulaC29H40N2O4
Molecular Weight480.65 g/mol
Exact Mass480.30
IUPAC Name(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)cc(C)c1C
InChIInChI=1S/C29H40N2O4/c1-6-26(29(33)30-24-12-8-7-9-13-24)31(18-23-11-10-14-25(17-23)34-5)28(32)19-35-27-16-20(2)15-21(3)22(27)4/h10-11,14-17,24,26H,6-9,12-13,18-19H2,1-5H3,(H,30,33)/t26-/m0/s1
InChIKeyQVVIXGQHDBGXNH-SANMLTNESA-N
XLogP5.26
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide with MolForge

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Related Compounds

N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
CID 132616847
N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide
CID 132613159
2-[benzyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 132612854
N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
CID 132613397
N-cyclopentyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132613147
N-cyclopentyl-2-[[2-(4-methoxyphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132613364
(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]butanamide
CID 100592578
N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
CID 132621982
N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
CID 132614709
(2S)-N-cyclohexyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100599323
(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100592409
(2S)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100600972

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide (CID 100592705) is (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)cc(C)c1C.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide?
The InChIKey is QVVIXGQHDBGXNH-SANMLTNESA-N. The full InChI is InChI=1S/C29H40N2O4/c1-6-26(29(33)30-24-12-8-7-9-13-24)31(18-23-11-10-14-25(17-23)34-5)28(32)19-35-27-16-20(2)15-21(3)22(27)4/h10-11,14-17,24,26H,6-9,12-13,18-19H2,1-5H3,(H,30,33)/t26-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide?
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide has a molecular weight of 480.65 g/mol, XLogP of 5.26, 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-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide is sourced from PubChem (CID 100592705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).