[(2S,3R)-4-ethyl-3-(4-phenylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

C33H39NO7 — CID 157083794

IUPAC[(2S,3R)-4-ethyl-3-(4-phenylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
SMILESCCC(CC)[C@@H](Oc1ccc(-c2ccccc2)cc1)[C@H](C)OC(=O)[C@H](C)CC(=O)c1nccc(OC)c1OC(C)=O
InChIInChI=1S/C33H39NO7/c1-7-24(8-2)31(41-27-16-14-26(15-17-27)25-12-10-9-11-13-25)22(4)39-33(37)21(3)20-28(36)30-32(40-23(5)35)29(38-6)18-19-34-30/h9-19,21-22,24,31H,7-8,20H2,1-6H3/t21-,22+,31+/m1/s1
InChIKeyADVXYKWREDMNFO-XASJVRKQSA-N
MW561.68 g/mol
LogP6.71
Rot. Bonds14

About [(2S,3R)-4-ethyl-3-(4-phenylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

[(2S,3R)-4-ethyl-3-(4-phenylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (PubChem CID 157083794) has the molecular formula C33H39NO7 and a molecular weight of 561.68 g/mol. Its IUPAC name is [(2S,3R)-4-ethyl-3-(4-phenylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Name[(2S,3R)-4-ethyl-3-(4-phenylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
PubChem CID157083794
Molecular FormulaC33H39NO7
Molecular Weight561.68 g/mol
Exact Mass561.27
IUPAC Name[(2S,3R)-4-ethyl-3-(4-phenylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
SMILESCCC(CC)[C@@H](Oc1ccc(-c2ccccc2)cc1)[C@H](C)OC(=O)[C@H](C)CC(=O)c1nccc(OC)c1OC(C)=O
InChIInChI=1S/C33H39NO7/c1-7-24(8-2)31(41-27-16-14-26(15-17-27)25-12-10-9-11-13-25)22(4)39-33(37)21(3)20-28(36)30-32(40-23(5)35)29(38-6)18-19-34-30/h9-19,21-22,24,31H,7-8,20H2,1-6H3/t21-,22+,31+/m1/s1
InChIKeyADVXYKWREDMNFO-XASJVRKQSA-N
XLogP6.71
TPSA101.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(2S,3R)-4-ethyl-3-(4-phenylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3R)-4-ethyl-3-(4-phenylphenoxy)hexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465986
[(2S,3R)-4-ethyl-3-(4-fluorophenoxy)hexan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 159649461
[(2S,3R)-4-ethyl-3-phenoxyhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466627
[(2S,3R)-4-ethyl-3-(3-phenylphenoxy)hexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-3-methylbutanoate
CID 121466004
[(1R,2S)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 147923201
[(2S,3R,4R)-4-benzyl-3-phenoxyhexan-2-yl] 4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxobutanoate
CID 153050448
[(2S)-1-(4-fluorophenoxy)-1-(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 161062980
[(1R,2S)-1-(2,4-difluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 152889250
[(2S,3S,4S)-3-phenoxy-4-propoxyhexan-2-yl] (2R)-4-[4-methoxy-3-(3-methoxypropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 148523775
[(3R,4S)-2-methyl-4-[4-(trifluoromethyl)phenoxy]pentan-3-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158501662
[(1R,2S)-1-(4-fluoro-2-prop-2-enoxyphenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 162151534
[(2S,3R)-4-methyl-3-naphthalen-2-yloxypentan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 160794054

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-ethyl-3-(4-phenylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The IUPAC name of [(2S,3R)-4-ethyl-3-(4-phenylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (CID 157083794) is [(2S,3R)-4-ethyl-3-(4-phenylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.
What is the SMILES notation for [(2S,3R)-4-ethyl-3-(4-phenylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The canonical SMILES for [(2S,3R)-4-ethyl-3-(4-phenylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is CCC(CC)[C@@H](Oc1ccc(-c2ccccc2)cc1)[C@H](C)OC(=O)[C@H](C)CC(=O)c1nccc(OC)c1OC(C)=O.
What is the InChIKey of [(2S,3R)-4-ethyl-3-(4-phenylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The InChIKey is ADVXYKWREDMNFO-XASJVRKQSA-N. The full InChI is InChI=1S/C33H39NO7/c1-7-24(8-2)31(41-27-16-14-26(15-17-27)25-12-10-9-11-13-25)22(4)39-33(37)21(3)20-28(36)30-32(40-23(5)35)29(38-6)18-19-34-30/h9-19,21-22,24,31H,7-8,20H2,1-6H3/t21-,22+,31+/m1/s1.
What are the key properties of [(2S,3R)-4-ethyl-3-(4-phenylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
[(2S,3R)-4-ethyl-3-(4-phenylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate has a molecular weight of 561.68 g/mol, XLogP of 6.71, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-4-ethyl-3-(4-phenylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is sourced from PubChem (CID 157083794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).