2-[2-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid;2-methyl-2-[2-methyl-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid;2-methyl-2-[2-methyl-4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid;2-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid

C122H127FN4O24S4 — CID 157274398

IUPAC2-[2-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid;2-methyl-2-[2-methyl-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid;2-methyl-2-[2-methyl-4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid;2-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid
SMILESCSc1ccc(C(=O)[C@@H]2CN(C(=O)Oc3ccccc3)C[C@H]2Cc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1.CSc1ccc(C(=O)[C@@H]2CN(C(=O)Oc3ccccc3)C[C@H]2Cc2ccc(OC(C)(C)C(=O)O)cc2)cc1.CSc1ccc(C(=O)[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2Cc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1.CSc1ccc(C(=O)[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2Cc2ccc(OC(C)(C)C(=O)O)c(F)c2)cc1
InChIInChI=1S/2C31H33NO6S.C30H30FNO6S.C30H31NO6S/c2*1-20-16-21(10-15-27(20)38-31(2,3)29(34)35)17-23-18-32(30(36)37-24-8-6-5-7-9-24)19-26(23)28(33)22-11-13-25(39-4)14-12-22;1-30(2,28(34)35)38-26-14-9-19(16-25(26)31)15-21-17-32(29(36)37-22-7-5-4-6-8-22)18-24(21)27(33)20-10-12-23(39-3)13-11-20;1-30(2,28(33)34)37-24-13-9-20(10-14-24)17-22-18-31(29(35)36-23-7-5-4-6-8-23)19-26(22)27(32)21-11-15-25(38-3)16-12-21/h2*5-16,23,26H,17-19H2,1-4H3,(H,34,35);4-14,16,21,24H,15,17-18H2,1-3H3,(H,34,35);4-16,22,26H,17-19H2,1-3H3,(H,33,34)/t2*23-,26-;21-,24-;22-,26-/m1001/s1
InChIKeyAYXOBUSARJZODJ-ULZSBCTLSA-N
MW2180.63 g/mol
LogP24.05
Rot. Bonds36

About 2-[2-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid;2-methyl-2-[2-methyl-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid;2-methyl-2-[2-methyl-4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid;2-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid

2-[2-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid;2-methyl-2-[2-methyl-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid;2-methyl-2-[2-methyl-4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid;2-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid (PubChem CID 157274398) has the molecular formula C122H127FN4O24S4 and a molecular weight of 2180.63 g/mol. Its IUPAC name is 2-[2-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid;2-methyl-2-[2-methyl-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid;2-methyl-2-[2-methyl-4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid;2-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid;2-methyl-2-[2-methyl-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid;2-methyl-2-[2-methyl-4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid;2-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid
PubChem CID157274398
Molecular FormulaC122H127FN4O24S4
Molecular Weight2180.63 g/mol
Exact Mass2178.77
IUPAC Name2-[2-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid;2-methyl-2-[2-methyl-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid;2-methyl-2-[2-methyl-4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid;2-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid
SMILESCSc1ccc(C(=O)[C@@H]2CN(C(=O)Oc3ccccc3)C[C@H]2Cc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1.CSc1ccc(C(=O)[C@@H]2CN(C(=O)Oc3ccccc3)C[C@H]2Cc2ccc(OC(C)(C)C(=O)O)cc2)cc1.CSc1ccc(C(=O)[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2Cc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1.CSc1ccc(C(=O)[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2Cc2ccc(OC(C)(C)C(=O)O)c(F)c2)cc1
InChIInChI=1S/2C31H33NO6S.C30H30FNO6S.C30H31NO6S/c2*1-20-16-21(10-15-27(20)38-31(2,3)29(34)35)17-23-18-32(30(36)37-24-8-6-5-7-9-24)19-26(23)28(33)22-11-13-25(39-4)14-12-22;1-30(2,28(34)35)38-26-14-9-19(16-25(26)31)15-21-17-32(29(36)37-22-7-5-4-6-8-22)18-24(21)27(33)20-10-12-23(39-3)13-11-20;1-30(2,28(33)34)37-24-13-9-20(10-14-24)17-22-18-31(29(35)36-23-7-5-4-6-8-23)19-26(22)27(32)21-11-15-25(38-3)16-12-21/h2*5-16,23,26H,17-19H2,1-4H3,(H,34,35);4-14,16,21,24H,15,17-18H2,1-3H3,(H,34,35);4-16,22,26H,17-19H2,1-3H3,(H,33,34)/t2*23-,26-;21-,24-;22-,26-/m1001/s1
InChIKeyAYXOBUSARJZODJ-ULZSBCTLSA-N
XLogP24.05
TPSA372.56 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds36
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002180.63
LogP ≤ 524.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Analyze 2-[2-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid;2-methyl-2-[2-methyl-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid;2-methyl-2-[2-methyl-4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid;2-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic 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 2-[2-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid;2-methyl-2-[2-methyl-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid;2-methyl-2-[2-methyl-4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid;2-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[2-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid;2-methyl-2-[2-methyl-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid;2-methyl-2-[2-methyl-4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid;2-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid (CID 157274398) is 2-[2-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid;2-methyl-2-[2-methyl-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid;2-methyl-2-[2-methyl-4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid;2-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[2-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid;2-methyl-2-[2-methyl-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid;2-methyl-2-[2-methyl-4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid;2-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[2-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid;2-methyl-2-[2-methyl-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid;2-methyl-2-[2-methyl-4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid;2-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid is CSc1ccc(C(=O)[C@@H]2CN(C(=O)Oc3ccccc3)C[C@H]2Cc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1.CSc1ccc(C(=O)[C@@H]2CN(C(=O)Oc3ccccc3)C[C@H]2Cc2ccc(OC(C)(C)C(=O)O)cc2)cc1.CSc1ccc(C(=O)[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2Cc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1.CSc1ccc(C(=O)[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2Cc2ccc(OC(C)(C)C(=O)O)c(F)c2)cc1.
What is the InChIKey of 2-[2-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid;2-methyl-2-[2-methyl-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid;2-methyl-2-[2-methyl-4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid;2-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid?
The InChIKey is AYXOBUSARJZODJ-ULZSBCTLSA-N. The full InChI is InChI=1S/2C31H33NO6S.C30H30FNO6S.C30H31NO6S/c2*1-20-16-21(10-15-27(20)38-31(2,3)29(34)35)17-23-18-32(30(36)37-24-8-6-5-7-9-24)19-26(23)28(33)22-11-13-25(39-4)14-12-22;1-30(2,28(34)35)38-26-14-9-19(16-25(26)31)15-21-17-32(29(36)37-22-7-5-4-6-8-22)18-24(21)27(33)20-10-12-23(39-3)13-11-20;1-30(2,28(33)34)37-24-13-9-20(10-14-24)17-22-18-31(29(35)36-23-7-5-4-6-8-23)19-26(22)27(32)21-11-15-25(38-3)16-12-21/h2*5-16,23,26H,17-19H2,1-4H3,(H,34,35);4-14,16,21,24H,15,17-18H2,1-3H3,(H,34,35);4-16,22,26H,17-19H2,1-3H3,(H,33,34)/t2*23-,26-;21-,24-;22-,26-/m1001/s1.
What are the key properties of 2-[2-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid;2-methyl-2-[2-methyl-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid;2-methyl-2-[2-methyl-4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid;2-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid?
2-[2-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid;2-methyl-2-[2-methyl-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid;2-methyl-2-[2-methyl-4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid;2-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid has a molecular weight of 2180.63 g/mol, XLogP of 24.05, 36 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid;2-methyl-2-[2-methyl-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid;2-methyl-2-[2-methyl-4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid;2-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 157274398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).