3-[3-[[(3S,4R)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid

C60H68N2O12S2 — CID 145439935

IUPAC3-[3-[[(3S,4R)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@H]2CN(C(=O)OCc3cccc(CC(C)(Oc4c(C)cc([C@@H]5CN(C(=O)OC(C)C)C[C@H]5C(=O)c5ccc(SC)cc5)cc4C)C(=O)O)c3)C[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C60H68N2O12S2/c1-34(2)72-58(70)62-30-48(50(32-62)52(64)42-17-21-46(76-11)22-18-42)44-25-37(5)54(38(6)26-44)74-60(9,56(67)68)28-39-13-12-14-40(27-39)33-71-57(69)61-29-47(49(31-61)51(63)41-15-19-45(75-10)20-16-41)43-23-35(3)53(36(4)24-43)73-59(7,8)55(65)66/h12-27,34,47-50H,28-33H2,1-11H3,(H,65,66)(H,67,68)/t47-,48+,49+,50-,60?/m1/s1
InChIKeyBXVDGHLYMBPKSJ-CILNZHOKSA-N
MW1073.34 g/mol
LogP11.75
Rot. Bonds19

About 3-[3-[[(3S,4R)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid

3-[3-[[(3S,4R)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid (PubChem CID 145439935) has the molecular formula C60H68N2O12S2 and a molecular weight of 1073.34 g/mol. Its IUPAC name is 3-[3-[[(3S,4R)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-[[(3S,4R)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
PubChem CID145439935
Molecular FormulaC60H68N2O12S2
Molecular Weight1073.34 g/mol
Exact Mass1072.42
IUPAC Name3-[3-[[(3S,4R)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@H]2CN(C(=O)OCc3cccc(CC(C)(Oc4c(C)cc([C@@H]5CN(C(=O)OC(C)C)C[C@H]5C(=O)c5ccc(SC)cc5)cc4C)C(=O)O)c3)C[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C60H68N2O12S2/c1-34(2)72-58(70)62-30-48(50(32-62)52(64)42-17-21-46(76-11)22-18-42)44-25-37(5)54(38(6)26-44)74-60(9,56(67)68)28-39-13-12-14-40(27-39)33-71-57(69)61-29-47(49(31-61)51(63)41-15-19-45(75-10)20-16-41)43-23-35(3)53(36(4)24-43)73-59(7,8)55(65)66/h12-27,34,47-50H,28-33H2,1-11H3,(H,65,66)(H,67,68)/t47-,48+,49+,50-,60?/m1/s1
InChIKeyBXVDGHLYMBPKSJ-CILNZHOKSA-N
XLogP11.75
TPSA186.28 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.34
LogP ≤ 511.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 3-[3-[[(3S,4R)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-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-[[(3S,4R)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 3-[3-[[(3S,4R)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid (CID 145439935) is 3-[3-[[(3S,4R)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-[[(3S,4R)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-[[(3S,4R)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid is CSc1ccc(C(=O)[C@H]2CN(C(=O)OCc3cccc(CC(C)(Oc4c(C)cc([C@@H]5CN(C(=O)OC(C)C)C[C@H]5C(=O)c5ccc(SC)cc5)cc4C)C(=O)O)c3)C[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.
What is the InChIKey of 3-[3-[[(3S,4R)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid?
The InChIKey is BXVDGHLYMBPKSJ-CILNZHOKSA-N. The full InChI is InChI=1S/C60H68N2O12S2/c1-34(2)72-58(70)62-30-48(50(32-62)52(64)42-17-21-46(76-11)22-18-42)44-25-37(5)54(38(6)26-44)74-60(9,56(67)68)28-39-13-12-14-40(27-39)33-71-57(69)61-29-47(49(31-61)51(63)41-15-19-45(75-10)20-16-41)43-23-35(3)53(36(4)24-43)73-59(7,8)55(65)66/h12-27,34,47-50H,28-33H2,1-11H3,(H,65,66)(H,67,68)/t47-,48+,49+,50-,60?/m1/s1.
What are the key properties of 3-[3-[[(3S,4R)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid?
3-[3-[[(3S,4R)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid has a molecular weight of 1073.34 g/mol, XLogP of 11.75, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(3S,4R)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 145439935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).