3-[3-[[(3R,4S)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C59H66N2O12S2 — CID 145439855

IUPAC3-[3-[[(3R,4S)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCCOC(=O)N1C[C@H](C(=O)c2ccc(SC)cc2)[C@@H](c2cc(C)c(OC(C)(Cc3cccc(COC(=O)N4C[C@@H](C(=O)c5ccc(SC)cc5)[C@H](c5cc(C)c(OC(C)(C)C(=O)O)c(C)c5)C4)c3)C(=O)O)c(C)c2)C1
InChIInChI=1S/C59H66N2O12S2/c1-11-70-56(68)60-29-46(48(31-60)50(62)40-15-19-44(74-9)20-16-40)43-25-36(4)53(37(5)26-43)73-59(8,55(66)67)28-38-13-12-14-39(27-38)33-71-57(69)61-30-47(49(32-61)51(63)41-17-21-45(75-10)22-18-41)42-23-34(2)52(35(3)24-42)72-58(6,7)54(64)65/h12-27,46-49H,11,28-33H2,1-10H3,(H,64,65)(H,66,67)/t46-,47+,48+,49-,59?/m1/s1
InChIKeyWEEQLQGSSUNZDR-HYIPGBHYSA-N
MW1059.31 g/mol
LogP11.36
Rot. Bonds19

About 3-[3-[[(3R,4S)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

3-[3-[[(3R,4S)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 145439855) has the molecular formula C59H66N2O12S2 and a molecular weight of 1059.31 g/mol. Its IUPAC name is 3-[3-[[(3R,4S)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-[[(3R,4S)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID145439855
Molecular FormulaC59H66N2O12S2
Molecular Weight1059.31 g/mol
Exact Mass1058.41
IUPAC Name3-[3-[[(3R,4S)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCCOC(=O)N1C[C@H](C(=O)c2ccc(SC)cc2)[C@@H](c2cc(C)c(OC(C)(Cc3cccc(COC(=O)N4C[C@@H](C(=O)c5ccc(SC)cc5)[C@H](c5cc(C)c(OC(C)(C)C(=O)O)c(C)c5)C4)c3)C(=O)O)c(C)c2)C1
InChIInChI=1S/C59H66N2O12S2/c1-11-70-56(68)60-29-46(48(31-60)50(62)40-15-19-44(74-9)20-16-40)43-25-36(4)53(37(5)26-43)73-59(8,55(66)67)28-38-13-12-14-39(27-38)33-71-57(69)61-30-47(49(32-61)51(63)41-17-21-45(75-10)22-18-41)42-23-34(2)52(35(3)24-42)72-58(6,7)54(64)65/h12-27,46-49H,11,28-33H2,1-10H3,(H,64,65)(H,66,67)/t46-,47+,48+,49-,59?/m1/s1
InChIKeyWEEQLQGSSUNZDR-HYIPGBHYSA-N
XLogP11.36
TPSA186.28 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.31
LogP ≤ 511.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 3-[3-[[(3R,4S)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

2-[3-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 138649226
2-[4-[[(3R,4R)-1-(4-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139338952
2-[4-[[(3S,4S)-1-(4-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139338953
2-[4-[(3S,4R)-1-(4-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139338975
2-[4-[(3R,4S)-1-(4-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139338977
2-[2-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 139338991
2-[4-[[1-(4-Fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139339039
2-[2-Fluoro-4-[[4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 139339045
2-[3-fluoro-4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 139339059
2-[3-Fluoro-4-[[4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 139339177
2-[2-fluoro-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
CID 139339202
2-[2-fluoro-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
CID 139339204

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(3R,4S)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 3-[3-[[(3R,4S)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 145439855) is 3-[3-[[(3R,4S)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-[[(3R,4S)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-[[(3R,4S)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is CCOC(=O)N1C[C@H](C(=O)c2ccc(SC)cc2)[C@@H](c2cc(C)c(OC(C)(Cc3cccc(COC(=O)N4C[C@@H](C(=O)c5ccc(SC)cc5)[C@H](c5cc(C)c(OC(C)(C)C(=O)O)c(C)c5)C4)c3)C(=O)O)c(C)c2)C1.
What is the InChIKey of 3-[3-[[(3R,4S)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is WEEQLQGSSUNZDR-HYIPGBHYSA-N. The full InChI is InChI=1S/C59H66N2O12S2/c1-11-70-56(68)60-29-46(48(31-60)50(62)40-15-19-44(74-9)20-16-40)43-25-36(4)53(37(5)26-43)73-59(8,55(66)67)28-38-13-12-14-39(27-38)33-71-57(69)61-30-47(49(32-61)51(63)41-17-21-45(75-10)22-18-41)42-23-34(2)52(35(3)24-42)72-58(6,7)54(64)65/h12-27,46-49H,11,28-33H2,1-10H3,(H,64,65)(H,66,67)/t46-,47+,48+,49-,59?/m1/s1.
What are the key properties of 3-[3-[[(3R,4S)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
3-[3-[[(3R,4S)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 1059.31 g/mol, XLogP of 11.36, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(3R,4S)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 145439855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).