2-[2,6-dimethyl-4-[2-[1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[4-[[4-(4-fluorobenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C63H75FN2O12S — CID 145439907

About 2-[2,6-dimethyl-4-[2-[1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[4-[[4-(4-fluorobenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[2,6-dimethyl-4-[2-[1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[4-[[4-(4-fluorobenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 145439907) has the molecular formula C63H75FN2O12S and a molecular weight of 1103.36 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[2-[1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[4-[[4-(4-fluorobenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2,6-dimethyl-4-[2-[1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[4-[[4-(4-fluorobenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
• PubChem CID: 145439907
• Molecular Formula: C63H75FN2O12S
• Molecular Weight: 1103.36 g/mol
• Exact Mass: 1102.50
• IUPAC Name: 2-[2,6-dimethyl-4-[2-[1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[4-[[4-(4-fluorobenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
• SMILES: CSc1ccc(C(=O)C2CN(C(=O)OCCC(C)C)CC2CCc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.Cc1cc(CC2CN(C(=O)Oc3ccccc3)CC2C(=O)c2ccc(F)cc2)cc(C)c1OC(C)(C)C(=O)O
• InChI: InChI=1S/C32H43NO6S.C31H32FNO6/c1-20(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;1-19-14-21(15-20(2)28(19)39-31(3,4)29(35)36)16-23-17-33(30(37)38-25-8-6-5-7-9-25)18-26(23)27(34)22-10-12-24(32)13-11-22/h10-13,16-17,20,25,27H,8-9,14-15,18-19H2,1-7H3,(H,35,36);5-15,23,26H,16-18H2,1-4H3,(H,35,36)
• InChIKey: LMVQHTGTMWWACE-UHFFFAOYSA-N
• XLogP: 12.67
• TPSA: 186.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.36
LogP ≤ 5	12.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[2-[1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[4-[[4-(4-fluorobenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[2,6-dimethyl-4-[2-[1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[4-[[4-(4-fluorobenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 145439907) is 2-[2,6-dimethyl-4-[2-[1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[4-[[4-(4-fluorobenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[2,6-dimethyl-4-[2-[1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[4-[[4-(4-fluorobenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[2,6-dimethyl-4-[2-[1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[4-[[4-(4-fluorobenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is CSc1ccc(C(=O)C2CN(C(=O)OCCC(C)C)CC2CCc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.Cc1cc(CC2CN(C(=O)Oc3ccccc3)CC2C(=O)c2ccc(F)cc2)cc(C)c1OC(C)(C)C(=O)O.

What is the InChIKey of 2-[2,6-dimethyl-4-[2-[1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[4-[[4-(4-fluorobenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?

The InChIKey is LMVQHTGTMWWACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43NO6S.C31H32FNO6/c1-20(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;1-19-14-21(15-20(2)28(19)39-31(3,4)29(35)36)16-23-17-33(30(37)38-25-8-6-5-7-9-25)18-26(23)27(34)22-10-12-24(32)13-11-22/h10-13,16-17,20,25,27H,8-9,14-15,18-19H2,1-7H3,(H,35,36);5-15,23,26H,16-18H2,1-4H3,(H,35,36).

What are the key properties of 2-[2,6-dimethyl-4-[2-[1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[4-[[4-(4-fluorobenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?

2-[2,6-dimethyl-4-[2-[1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[4-[[4-(4-fluorobenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 1103.36 g/mol, XLogP of 12.67, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dimethyl-4-[2-[1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[4-[[4-(4-fluorobenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 145439907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).