2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;ethyl 2-[2,6-dimethyl-4-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoate;ethyl 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoate

C104H131N3O22S7 — CID 158214311

IUPAC2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;ethyl 2-[2,6-dimethyl-4-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoate;ethyl 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc([C@H]2CCC[C@@H]2C(=O)c2ccc(SC)cc2)cc1C.CCOC(=O)C(C)(C)Oc1c(C)cc([C@H]2CN(S(C)(=O)=O)C[C@@H]2C(=O)c2ccc(SC)cc2)cc1C.CSc1ccc(C(=O)[C@@H]2CN(S(C)(=O)=O)C[C@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.CSc1ccc(C(=O)[C@H]2CN(S(C)(=O)=O)C[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C27H35NO6S2.C27H34O4S.2C25H31NO6S2/c1-8-33-26(30)27(4,5)34-25-17(2)13-20(14-18(25)3)22-15-28(36(7,31)32)16-23(22)24(29)19-9-11-21(35-6)12-10-19;1-7-30-26(29)27(4,5)31-25-17(2)15-20(16-18(25)3)22-9-8-10-23(22)24(28)19-11-13-21(32-6)14-12-19;2*1-15-11-18(12-16(2)23(15)32-25(3,4)24(28)29)20-13-26(34(6,30)31)14-21(20)22(27)17-7-9-19(33-5)10-8-17/h9-14,22-23H,8,15-16H2,1-7H3;11-16,22-23H,7-10H2,1-6H3;2*7-12,20-21H,13-14H2,1-6H3,(H,28,29)/t2*22-,23+;2*20-,21+/m1110/s1
InChIKeyGCLLYHXVKLAIAS-RHQTUVDKSA-N
MW1999.66 g/mol
LogP19.37
Rot. Bonds33

About 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;ethyl 2-[2,6-dimethyl-4-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoate;ethyl 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoate

2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;ethyl 2-[2,6-dimethyl-4-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoate;ethyl 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoate (PubChem CID 158214311) has the molecular formula C104H131N3O22S7 and a molecular weight of 1999.66 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;ethyl 2-[2,6-dimethyl-4-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoate;ethyl 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;ethyl 2-[2,6-dimethyl-4-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoate;ethyl 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoate
PubChem CID158214311
Molecular FormulaC104H131N3O22S7
Molecular Weight1999.66 g/mol
Exact Mass1997.73
IUPAC Name2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;ethyl 2-[2,6-dimethyl-4-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoate;ethyl 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc([C@H]2CCC[C@@H]2C(=O)c2ccc(SC)cc2)cc1C.CCOC(=O)C(C)(C)Oc1c(C)cc([C@H]2CN(S(C)(=O)=O)C[C@@H]2C(=O)c2ccc(SC)cc2)cc1C.CSc1ccc(C(=O)[C@@H]2CN(S(C)(=O)=O)C[C@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.CSc1ccc(C(=O)[C@H]2CN(S(C)(=O)=O)C[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C27H35NO6S2.C27H34O4S.2C25H31NO6S2/c1-8-33-26(30)27(4,5)34-25-17(2)13-20(14-18(25)3)22-15-28(36(7,31)32)16-23(22)24(29)19-9-11-21(35-6)12-10-19;1-7-30-26(29)27(4,5)31-25-17(2)15-20(16-18(25)3)22-9-8-10-23(22)24(28)19-11-13-21(32-6)14-12-19;2*1-15-11-18(12-16(2)23(15)32-25(3,4)24(28)29)20-13-26(34(6,30)31)14-21(20)22(27)17-7-9-19(33-5)10-8-17/h9-14,22-23H,8,15-16H2,1-7H3;11-16,22-23H,7-10H2,1-6H3;2*7-12,20-21H,13-14H2,1-6H3,(H,28,29)/t2*22-,23+;2*20-,21+/m1110/s1
InChIKeyGCLLYHXVKLAIAS-RHQTUVDKSA-N
XLogP19.37
TPSA344.54 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds33
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001999.66
LogP ≤ 519.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Analyze 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;ethyl 2-[2,6-dimethyl-4-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoate;ethyl 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoate with MolForge

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Related Compounds

2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 139338854
2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 139338857
2-[2,6-Dimethyl-4-[2-[4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
CID 139338943
3-[3-[[(3R,4S)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 139338950
2-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
CID 139338988
2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
CID 139338989
ethyl 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-sulfamoylpyrrolidin-3-yl]phenoxy]-2-methylpropanoate
CID 139339005
2-[2,6-dimethyl-4-[(3S)-4-(4-methylsulfanylbenzoyl)-1-sulfamoylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 139339008
2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-sulfamoylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 139339009
2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-sulfamoylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 139339010
ethyl 2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoate
CID 139339036
2-[2,6-dimethyl-4-[2-[(4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
CID 139339037

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;ethyl 2-[2,6-dimethyl-4-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoate;ethyl 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoate?
The IUPAC name of 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;ethyl 2-[2,6-dimethyl-4-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoate;ethyl 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoate (CID 158214311) is 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;ethyl 2-[2,6-dimethyl-4-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoate;ethyl 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;ethyl 2-[2,6-dimethyl-4-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoate;ethyl 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoate?
The canonical SMILES for 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;ethyl 2-[2,6-dimethyl-4-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoate;ethyl 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1c(C)cc([C@H]2CCC[C@@H]2C(=O)c2ccc(SC)cc2)cc1C.CCOC(=O)C(C)(C)Oc1c(C)cc([C@H]2CN(S(C)(=O)=O)C[C@@H]2C(=O)c2ccc(SC)cc2)cc1C.CSc1ccc(C(=O)[C@@H]2CN(S(C)(=O)=O)C[C@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.CSc1ccc(C(=O)[C@H]2CN(S(C)(=O)=O)C[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.
What is the InChIKey of 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;ethyl 2-[2,6-dimethyl-4-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoate;ethyl 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoate?
The InChIKey is GCLLYHXVKLAIAS-RHQTUVDKSA-N. The full InChI is InChI=1S/C27H35NO6S2.C27H34O4S.2C25H31NO6S2/c1-8-33-26(30)27(4,5)34-25-17(2)13-20(14-18(25)3)22-15-28(36(7,31)32)16-23(22)24(29)19-9-11-21(35-6)12-10-19;1-7-30-26(29)27(4,5)31-25-17(2)15-20(16-18(25)3)22-9-8-10-23(22)24(28)19-11-13-21(32-6)14-12-19;2*1-15-11-18(12-16(2)23(15)32-25(3,4)24(28)29)20-13-26(34(6,30)31)14-21(20)22(27)17-7-9-19(33-5)10-8-17/h9-14,22-23H,8,15-16H2,1-7H3;11-16,22-23H,7-10H2,1-6H3;2*7-12,20-21H,13-14H2,1-6H3,(H,28,29)/t2*22-,23+;2*20-,21+/m1110/s1.
What are the key properties of 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;ethyl 2-[2,6-dimethyl-4-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoate;ethyl 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoate?
2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;ethyl 2-[2,6-dimethyl-4-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoate;ethyl 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoate has a molecular weight of 1999.66 g/mol, XLogP of 19.37, 33 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;ethyl 2-[2,6-dimethyl-4-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoate;ethyl 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 158214311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).