2-[4-[(3R,4S)-1-[[3-[[5-[(3S,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2-(2-carboxypropan-2-yloxy)-3-methylphenyl]methyl]phenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C62H68N2O8S2 — CID 139339293

About 2-[4-[(3R,4S)-1-[[3-[[5-[(3S,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2-(2-carboxypropan-2-yloxy)-3-methylphenyl]methyl]phenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[4-[(3R,4S)-1-[[3-[[5-[(3S,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2-(2-carboxypropan-2-yloxy)-3-methylphenyl]methyl]phenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 139339293) has the molecular formula C62H68N2O8S2 and a molecular weight of 1033.37 g/mol. Its IUPAC name is 2-[4-[(3R,4S)-1-[[3-[[5-[(3S,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2-(2-carboxypropan-2-yloxy)-3-methylphenyl]methyl]phenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[(3R,4S)-1-[[3-[[5-[(3S,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2-(2-carboxypropan-2-yloxy)-3-methylphenyl]methyl]phenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
• PubChem CID: 139339293
• Molecular Formula: C62H68N2O8S2
• Molecular Weight: 1033.37 g/mol
• Exact Mass: 1032.44
• IUPAC Name: 2-[4-[(3R,4S)-1-[[3-[[5-[(3S,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2-(2-carboxypropan-2-yloxy)-3-methylphenyl]methyl]phenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
• SMILES: CSc1ccc(C(=O)[C@H]2CN(Cc3ccccc3)C[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(Cc3cccc(CN4C[C@@H](C(=O)c5ccc(SC)cc5)[C@H](c5cc(C)c(OC(C)(C)C(=O)O)c(C)c5)C4)c3)c2)cc1
• InChI: InChI=1S/C62H68N2O8S2/c1-38-26-46(27-39(2)57(38)71-61(4,5)59(67)68)51-34-64(37-53(51)55(65)44-18-22-49(73-8)23-19-44)33-43-17-13-16-42(29-43)30-48-31-47(28-40(3)58(48)72-62(6,7)60(69)70)52-35-63(32-41-14-11-10-12-15-41)36-54(52)56(66)45-20-24-50(74-9)25-21-45/h10-29,31,51-54H,30,32-37H2,1-9H3,(H,67,68)(H,69,70)/t51-,52+,53+,54-/m0/s1
• InChIKey: KXTLIEXEIBNCSC-BYSWVEABSA-N
• XLogP: 12.33
• TPSA: 133.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1033.37
LogP ≤ 5	12.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R,4S)-1-[[3-[[5-[(3S,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2-(2-carboxypropan-2-yloxy)-3-methylphenyl]methyl]phenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[(3R,4S)-1-[[3-[[5-[(3S,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2-(2-carboxypropan-2-yloxy)-3-methylphenyl]methyl]phenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 139339293) is 2-[4-[(3R,4S)-1-[[3-[[5-[(3S,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2-(2-carboxypropan-2-yloxy)-3-methylphenyl]methyl]phenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[(3R,4S)-1-[[3-[[5-[(3S,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2-(2-carboxypropan-2-yloxy)-3-methylphenyl]methyl]phenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[(3R,4S)-1-[[3-[[5-[(3S,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2-(2-carboxypropan-2-yloxy)-3-methylphenyl]methyl]phenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is CSc1ccc(C(=O)[C@H]2CN(Cc3ccccc3)C[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(Cc3cccc(CN4C[C@@H](C(=O)c5ccc(SC)cc5)[C@H](c5cc(C)c(OC(C)(C)C(=O)O)c(C)c5)C4)c3)c2)cc1.

What is the InChIKey of 2-[4-[(3R,4S)-1-[[3-[[5-[(3S,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2-(2-carboxypropan-2-yloxy)-3-methylphenyl]methyl]phenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?

The InChIKey is KXTLIEXEIBNCSC-BYSWVEABSA-N. The full InChI is InChI=1S/C62H68N2O8S2/c1-38-26-46(27-39(2)57(38)71-61(4,5)59(67)68)51-34-64(37-53(51)55(65)44-18-22-49(73-8)23-19-44)33-43-17-13-16-42(29-43)30-48-31-47(28-40(3)58(48)72-62(6,7)60(69)70)52-35-63(32-41-14-11-10-12-15-41)36-54(52)56(66)45-20-24-50(74-9)25-21-45/h10-29,31,51-54H,30,32-37H2,1-9H3,(H,67,68)(H,69,70)/t51-,52+,53+,54-/m0/s1.

What are the key properties of 2-[4-[(3R,4S)-1-[[3-[[5-[(3S,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2-(2-carboxypropan-2-yloxy)-3-methylphenyl]methyl]phenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?

2-[4-[(3R,4S)-1-[[3-[[5-[(3S,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2-(2-carboxypropan-2-yloxy)-3-methylphenyl]methyl]phenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 1033.37 g/mol, XLogP of 12.33, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3R,4S)-1-[[3-[[5-[(3S,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2-(2-carboxypropan-2-yloxy)-3-methylphenyl]methyl]phenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 139339293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).