[3-[(2R,3S)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]phenyl] 4-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]-2-methylbenzoate

C42H50N2O6 — CID 155731096

IUPAC[3-[(2R,3S)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]phenyl] 4-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]-2-methylbenzoate
SMILESCOc1ccc(C(=O)N(CC(C)(C)C)c2cccc(C)n2)c(-c2ccc(C(=O)Oc3cccc([C@H](C)[C@H](C)C(=O)OC(C)(C)C)c3)c(C)c2)c1
InChIInChI=1S/C42H50N2O6/c1-26-22-31(18-20-34(26)40(47)49-33-16-13-15-30(23-33)28(3)29(4)39(46)50-42(8,9)10)36-24-32(48-11)19-21-35(36)38(45)44(25-41(5,6)7)37-17-12-14-27(2)43-37/h12-24,28-29H,25H2,1-11H3/t28-,29+/m1/s1
InChIKeyJOOJZHGMYBABOZ-WDYNHAJCSA-N
MW678.87 g/mol
LogP9.37
Rot. Bonds10

About [3-[(2R,3S)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]phenyl] 4-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]-2-methylbenzoate

[3-[(2R,3S)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]phenyl] 4-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]-2-methylbenzoate (PubChem CID 155731096) has the molecular formula C42H50N2O6 and a molecular weight of 678.87 g/mol. Its IUPAC name is [3-[(2R,3S)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]phenyl] 4-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]-2-methylbenzoate.

Molecular Properties

Compound Name[3-[(2R,3S)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]phenyl] 4-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]-2-methylbenzoate
PubChem CID155731096
Molecular FormulaC42H50N2O6
Molecular Weight678.87 g/mol
Exact Mass678.37
IUPAC Name[3-[(2R,3S)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]phenyl] 4-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]-2-methylbenzoate
SMILESCOc1ccc(C(=O)N(CC(C)(C)C)c2cccc(C)n2)c(-c2ccc(C(=O)Oc3cccc([C@H](C)[C@H](C)C(=O)OC(C)(C)C)c3)c(C)c2)c1
InChIInChI=1S/C42H50N2O6/c1-26-22-31(18-20-34(26)40(47)49-33-16-13-15-30(23-33)28(3)29(4)39(46)50-42(8,9)10)36-24-32(48-11)19-21-35(36)38(45)44(25-41(5,6)7)37-17-12-14-27(2)43-37/h12-24,28-29H,25H2,1-11H3/t28-,29+/m1/s1
InChIKeyJOOJZHGMYBABOZ-WDYNHAJCSA-N
XLogP9.37
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.87
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-dimethylpropyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]-4-methoxy-N-(6-methyl-2-pyridinyl)benzamide
CID 121294566
cyclopropane;3-[3-[4-(2-formyl-5-methoxyphenyl)-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid;2-(hydroxymethyl)-2-[methyl-(6-methyl-2-pyridinyl)amino]propane-1,3-diol
CID 155730976
(3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 90479828
(4-methoxyphenyl) 2-methyl-4-[4-(prop-2-enoyloxymethoxycarbonyl)phenyl]benzoate
CID 59222159
tert-butyl 5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanoate
CID 73073742
(3R)-3-[3-[4-(2-fluoro-5-methoxyphenyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid
CID 155348037
tert-butyl (3S)-3-amino-3-(3-methoxyphenyl)propanoate
CID 54039799
tert-butyl 2-(3-methoxy-N-methylanilino)propanoate
CID 66337235
2-(3-methoxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 71423704
tert-butyl N-[2-amino-2-(3-methoxyphenyl)ethyl]carbamate;hydrochloride
CID 86767626
tert-butyl N-[3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]propyl]carbamate
CID 103821967
(3S)-3-cyclopropyl-3-[3-[3-(2-fluoro-5-methoxyphenyl)-1,2-oxazole-4-carbonyl]oxyphenyl]propanoic acid
CID 155342070

Frequently Asked Questions

What is the IUPAC name of [3-[(2R,3S)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]phenyl] 4-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]-2-methylbenzoate?
The IUPAC name of [3-[(2R,3S)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]phenyl] 4-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]-2-methylbenzoate (CID 155731096) is [3-[(2R,3S)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]phenyl] 4-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]-2-methylbenzoate.
What is the SMILES notation for [3-[(2R,3S)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]phenyl] 4-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]-2-methylbenzoate?
The canonical SMILES for [3-[(2R,3S)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]phenyl] 4-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]-2-methylbenzoate is COc1ccc(C(=O)N(CC(C)(C)C)c2cccc(C)n2)c(-c2ccc(C(=O)Oc3cccc([C@H](C)[C@H](C)C(=O)OC(C)(C)C)c3)c(C)c2)c1.
What is the InChIKey of [3-[(2R,3S)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]phenyl] 4-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]-2-methylbenzoate?
The InChIKey is JOOJZHGMYBABOZ-WDYNHAJCSA-N. The full InChI is InChI=1S/C42H50N2O6/c1-26-22-31(18-20-34(26)40(47)49-33-16-13-15-30(23-33)28(3)29(4)39(46)50-42(8,9)10)36-24-32(48-11)19-21-35(36)38(45)44(25-41(5,6)7)37-17-12-14-27(2)43-37/h12-24,28-29H,25H2,1-11H3/t28-,29+/m1/s1.
What are the key properties of [3-[(2R,3S)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]phenyl] 4-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]-2-methylbenzoate?
[3-[(2R,3S)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]phenyl] 4-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]-2-methylbenzoate has a molecular weight of 678.87 g/mol, XLogP of 9.37, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R,3S)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]phenyl] 4-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]-2-methylbenzoate is sourced from PubChem (CID 155731096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).