2-[4-[2-[(3S,4S)-1-acetyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3S,4S)-1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3R,4R)-1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid

C92H121N3O17S3 — CID 157178484

IUPAC2-[4-[2-[(3S,4S)-1-acetyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3S,4S)-1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3R,4R)-1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@@H]2CN(C(=O)OCCC(C)C)C[C@H]2CCc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.CSc1ccc(C(=O)[C@@H]2CN(C(C)=O)C[C@H]2CCc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.CSc1ccc(C(=O)[C@H]2CN(C(=O)OCCC(C)C)C[C@@H]2CCc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/2C32H43NO6S.C28H35NO5S/c2*1-20(2)14-15-38-31(37)33-18-25(27(19-33)28(34)24-10-12-26(40-7)13-11-24)9-8-23-16-21(3)29(22(4)17-23)39-32(5,6)30(35)36;1-17-13-20(14-18(2)26(17)34-28(4,5)27(32)33)7-8-22-15-29(19(3)30)16-24(22)25(31)21-9-11-23(35-6)12-10-21/h2*10-13,16-17,20,25,27H,8-9,14-15,18-19H2,1-7H3,(H,35,36);9-14,22,24H,7-8,15-16H2,1-6H3,(H,32,33)/t2*25-,27-;22-,24-/m101/s1
InChIKeyAOHJDKODYYOJLM-NSGWSGAMSA-N
MW1637.18 g/mol
LogP18.80
Rot. Bonds33

About 2-[4-[2-[(3S,4S)-1-acetyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3S,4S)-1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3R,4R)-1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid

2-[4-[2-[(3S,4S)-1-acetyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3S,4S)-1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3R,4R)-1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 157178484) has the molecular formula C92H121N3O17S3 and a molecular weight of 1637.18 g/mol. Its IUPAC name is 2-[4-[2-[(3S,4S)-1-acetyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3S,4S)-1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3R,4R)-1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[(3S,4S)-1-acetyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3S,4S)-1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3R,4R)-1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
PubChem CID157178484
Molecular FormulaC92H121N3O17S3
Molecular Weight1637.18 g/mol
Exact Mass1635.79
IUPAC Name2-[4-[2-[(3S,4S)-1-acetyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3S,4S)-1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3R,4R)-1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@@H]2CN(C(=O)OCCC(C)C)C[C@H]2CCc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.CSc1ccc(C(=O)[C@@H]2CN(C(C)=O)C[C@H]2CCc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.CSc1ccc(C(=O)[C@H]2CN(C(=O)OCCC(C)C)C[C@@H]2CCc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/2C32H43NO6S.C28H35NO5S/c2*1-20(2)14-15-38-31(37)33-18-25(27(19-33)28(34)24-10-12-26(40-7)13-11-24)9-8-23-16-21(3)29(22(4)17-23)39-32(5,6)30(35)36;1-17-13-20(14-18(2)26(17)34-28(4,5)27(32)33)7-8-22-15-29(19(3)30)16-24(22)25(31)21-9-11-23(35-6)12-10-21/h2*10-13,16-17,20,25,27H,8-9,14-15,18-19H2,1-7H3,(H,35,36);9-14,22,24H,7-8,15-16H2,1-6H3,(H,32,33)/t2*25-,27-;22-,24-/m101/s1
InChIKeyAOHJDKODYYOJLM-NSGWSGAMSA-N
XLogP18.80
TPSA270.19 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds33
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001637.18
LogP ≤ 518.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze 2-[4-[2-[(3S,4S)-1-acetyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3S,4S)-1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3R,4R)-1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

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-[4-[[1-(4-Fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139339039
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
2-[4-[1-(4-Fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139339215
(4-fluorophenyl) (4R)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 139339296
2-[4-[(3S)-1-(4-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139339297
2-[2-Fluoro-4-[2-[4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
CID 139339303
(4-Fluorophenyl) 3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 139339460

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3S,4S)-1-acetyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3S,4S)-1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3R,4R)-1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[(3S,4S)-1-acetyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3S,4S)-1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3R,4R)-1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid (CID 157178484) is 2-[4-[2-[(3S,4S)-1-acetyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3S,4S)-1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3R,4R)-1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[(3S,4S)-1-acetyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3S,4S)-1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3R,4R)-1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[(3S,4S)-1-acetyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3S,4S)-1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3R,4R)-1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid is CSc1ccc(C(=O)[C@@H]2CN(C(=O)OCCC(C)C)C[C@H]2CCc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.CSc1ccc(C(=O)[C@@H]2CN(C(C)=O)C[C@H]2CCc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.CSc1ccc(C(=O)[C@H]2CN(C(=O)OCCC(C)C)C[C@@H]2CCc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.
What is the InChIKey of 2-[4-[2-[(3S,4S)-1-acetyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3S,4S)-1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3R,4R)-1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is AOHJDKODYYOJLM-NSGWSGAMSA-N. The full InChI is InChI=1S/2C32H43NO6S.C28H35NO5S/c2*1-20(2)14-15-38-31(37)33-18-25(27(19-33)28(34)24-10-12-26(40-7)13-11-24)9-8-23-16-21(3)29(22(4)17-23)39-32(5,6)30(35)36;1-17-13-20(14-18(2)26(17)34-28(4,5)27(32)33)7-8-22-15-29(19(3)30)16-24(22)25(31)21-9-11-23(35-6)12-10-21/h2*10-13,16-17,20,25,27H,8-9,14-15,18-19H2,1-7H3,(H,35,36);9-14,22,24H,7-8,15-16H2,1-6H3,(H,32,33)/t2*25-,27-;22-,24-/m101/s1.
What are the key properties of 2-[4-[2-[(3S,4S)-1-acetyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3S,4S)-1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3R,4R)-1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid?
2-[4-[2-[(3S,4S)-1-acetyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3S,4S)-1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3R,4R)-1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 1637.18 g/mol, XLogP of 18.80, 33 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(3S,4S)-1-acetyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3S,4S)-1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3R,4R)-1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 157178484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).