[(2S,3S,4S)-3-phenoxy-4-propoxyhexan-2-yl] (2R)-4-[4-methoxy-3-(3-methoxypropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate

C30H41NO9 — CID 148523775

IUPAC[(2S,3S,4S)-3-phenoxy-4-propoxyhexan-2-yl] (2R)-4-[4-methoxy-3-(3-methoxypropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate
SMILESCCCO[C@@H](CC)[C@@H](Oc1ccccc1)[C@H](C)OC(=O)[C@H](C)CC(=O)c1nccc(OC)c1OC(=O)CCOC
InChIInChI=1S/C30H41NO9/c1-7-17-37-24(8-2)28(39-22-12-10-9-11-13-22)21(4)38-30(34)20(3)19-23(32)27-29(25(36-6)14-16-31-27)40-26(33)15-18-35-5/h9-14,16,20-21,24,28H,7-8,15,17-19H2,1-6H3/t20-,21+,24+,28+/m1/s1
InChIKeyMOXQVNQBPCWHMI-RLASDINKSA-N
MW559.66 g/mol
LogP4.83
Rot. Bonds18

About [(2S,3S,4S)-3-phenoxy-4-propoxyhexan-2-yl] (2R)-4-[4-methoxy-3-(3-methoxypropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate

[(2S,3S,4S)-3-phenoxy-4-propoxyhexan-2-yl] (2R)-4-[4-methoxy-3-(3-methoxypropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate (PubChem CID 148523775) has the molecular formula C30H41NO9 and a molecular weight of 559.66 g/mol. Its IUPAC name is [(2S,3S,4S)-3-phenoxy-4-propoxyhexan-2-yl] (2R)-4-[4-methoxy-3-(3-methoxypropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Name[(2S,3S,4S)-3-phenoxy-4-propoxyhexan-2-yl] (2R)-4-[4-methoxy-3-(3-methoxypropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate
PubChem CID148523775
Molecular FormulaC30H41NO9
Molecular Weight559.66 g/mol
Exact Mass559.28
IUPAC Name[(2S,3S,4S)-3-phenoxy-4-propoxyhexan-2-yl] (2R)-4-[4-methoxy-3-(3-methoxypropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate
SMILESCCCO[C@@H](CC)[C@@H](Oc1ccccc1)[C@H](C)OC(=O)[C@H](C)CC(=O)c1nccc(OC)c1OC(=O)CCOC
InChIInChI=1S/C30H41NO9/c1-7-17-37-24(8-2)28(39-22-12-10-9-11-13-22)21(4)38-30(34)20(3)19-23(32)27-29(25(36-6)14-16-31-27)40-26(33)15-18-35-5/h9-14,16,20-21,24,28H,7-8,15,17-19H2,1-6H3/t20-,21+,24+,28+/m1/s1
InChIKeyMOXQVNQBPCWHMI-RLASDINKSA-N
XLogP4.83
TPSA119.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.66
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(2S,3S,4S)-3-phenoxy-4-propoxyhexan-2-yl] (2R)-4-[4-methoxy-3-(3-methoxypropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S,3R)-4-ethyl-3-(4-phenylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 157083794
[(2S,3S,4S)-4-methoxy-3-phenoxyhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465979
[(2S,3R,4R)-4-benzyl-3-phenoxyhexan-2-yl] 4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxobutanoate
CID 153050448
[(2S,3S,4S)-4-methoxy-3-phenoxyhexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465930
[(2S)-1-propoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 147944029
[(3S,4R)-2-methyl-4-phenoxypentan-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 158568006
[(1R,2S)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 147923201
[(1R,2S)-1-(2,4-difluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 152889250
[(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 160757988
[(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-(4-fluorophenoxy)hexan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 159649461
[(2S,3R)-4,4-dimethyl-3-phenoxypentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 162013694

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-3-phenoxy-4-propoxyhexan-2-yl] (2R)-4-[4-methoxy-3-(3-methoxypropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate?
The IUPAC name of [(2S,3S,4S)-3-phenoxy-4-propoxyhexan-2-yl] (2R)-4-[4-methoxy-3-(3-methoxypropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate (CID 148523775) is [(2S,3S,4S)-3-phenoxy-4-propoxyhexan-2-yl] (2R)-4-[4-methoxy-3-(3-methoxypropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate.
What is the SMILES notation for [(2S,3S,4S)-3-phenoxy-4-propoxyhexan-2-yl] (2R)-4-[4-methoxy-3-(3-methoxypropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate?
The canonical SMILES for [(2S,3S,4S)-3-phenoxy-4-propoxyhexan-2-yl] (2R)-4-[4-methoxy-3-(3-methoxypropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate is CCCO[C@@H](CC)[C@@H](Oc1ccccc1)[C@H](C)OC(=O)[C@H](C)CC(=O)c1nccc(OC)c1OC(=O)CCOC.
What is the InChIKey of [(2S,3S,4S)-3-phenoxy-4-propoxyhexan-2-yl] (2R)-4-[4-methoxy-3-(3-methoxypropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate?
The InChIKey is MOXQVNQBPCWHMI-RLASDINKSA-N. The full InChI is InChI=1S/C30H41NO9/c1-7-17-37-24(8-2)28(39-22-12-10-9-11-13-22)21(4)38-30(34)20(3)19-23(32)27-29(25(36-6)14-16-31-27)40-26(33)15-18-35-5/h9-14,16,20-21,24,28H,7-8,15,17-19H2,1-6H3/t20-,21+,24+,28+/m1/s1.
What are the key properties of [(2S,3S,4S)-3-phenoxy-4-propoxyhexan-2-yl] (2R)-4-[4-methoxy-3-(3-methoxypropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate?
[(2S,3S,4S)-3-phenoxy-4-propoxyhexan-2-yl] (2R)-4-[4-methoxy-3-(3-methoxypropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate has a molecular weight of 559.66 g/mol, XLogP of 4.83, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-3-phenoxy-4-propoxyhexan-2-yl] (2R)-4-[4-methoxy-3-(3-methoxypropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate is sourced from PubChem (CID 148523775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).