2-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfinylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid

C33H37NO7S — CID 139339308

IUPAC2-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfinylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCc1cc(CC[C@@H]2CN(C(=O)Oc3ccccc3)C[C@H]2C(=O)c2ccc(S(C)=O)cc2)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C33H37NO7S/c1-21-17-23(18-22(2)30(21)41-33(3,4)31(36)37)11-12-25-19-34(32(38)40-26-9-7-6-8-10-26)20-28(25)29(35)24-13-15-27(16-14-24)42(5)39/h6-10,13-18,25,28H,11-12,19-20H2,1-5H3,(H,36,37)/t25-,28-,42?/m1/s1
InChIKeySODYTOMBWXAYML-KMEHYORMSA-N
MW591.73 g/mol
LogP5.85
Rot. Bonds10

About 2-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfinylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid

2-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfinylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 139339308) has the molecular formula C33H37NO7S and a molecular weight of 591.73 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfinylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfinylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
PubChem CID139339308
Molecular FormulaC33H37NO7S
Molecular Weight591.73 g/mol
Exact Mass591.23
IUPAC Name2-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfinylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCc1cc(CC[C@@H]2CN(C(=O)Oc3ccccc3)C[C@H]2C(=O)c2ccc(S(C)=O)cc2)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C33H37NO7S/c1-21-17-23(18-22(2)30(21)41-33(3,4)31(36)37)11-12-25-19-34(32(38)40-26-9-7-6-8-10-26)20-28(25)29(35)24-13-15-27(16-14-24)42(5)39/h6-10,13-18,25,28H,11-12,19-20H2,1-5H3,(H,36,37)/t25-,28-,42?/m1/s1
InChIKeySODYTOMBWXAYML-KMEHYORMSA-N
XLogP5.85
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.73
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

phenyl (3R,4R)-3-benzoyl-4-[2-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]ethyl]pyrrolidine-1-carboxylate
CID 153411976
phenyl (3R,4R)-3-[2-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 162250041
phenyl (3S,4S)-3-[2-[3,5-dimethyl-4-(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 139338982
2-[4-[2-[(3S,4S)-1-cyclopentyloxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139338936
2-[4-[2-[(3R)-1-cyclopentyloxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 153013703
phenyl (3R,4S)-3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 145439893
2-[2,6-dimethyl-4-[[(3S)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 146605686
2-[2,6-dimethyl-4-[2-[4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
CID 139338943
2-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid
CID 139338993
3-methylbutyl (3R,4R)-3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 153411965
3-methylbutyl 3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 145439793
ethyl 2-[4-[2-[(3R)-1-acetyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 146606282

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfinylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfinylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid (CID 139339308) is 2-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfinylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfinylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfinylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid is Cc1cc(CC[C@@H]2CN(C(=O)Oc3ccccc3)C[C@H]2C(=O)c2ccc(S(C)=O)cc2)cc(C)c1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfinylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is SODYTOMBWXAYML-KMEHYORMSA-N. The full InChI is InChI=1S/C33H37NO7S/c1-21-17-23(18-22(2)30(21)41-33(3,4)31(36)37)11-12-25-19-34(32(38)40-26-9-7-6-8-10-26)20-28(25)29(35)24-13-15-27(16-14-24)42(5)39/h6-10,13-18,25,28H,11-12,19-20H2,1-5H3,(H,36,37)/t25-,28-,42?/m1/s1.
What are the key properties of 2-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfinylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid?
2-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfinylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 591.73 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfinylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 139339308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).