2-[4-[[(3R,4R)-4-[4-[[2-[4-[[(3S,4S)-1-(4-chlorophenoxy)carbonyl-4-[4-[[2-[4-[[(3R,4R)-1-(4-chlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-(4-fluorophenoxy)carbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C96H98Cl2FN3O18S3 — CID 146605826

About 2-[4-[[(3R,4R)-4-[4-[[2-[4-[[(3S,4S)-1-(4-chlorophenoxy)carbonyl-4-[4-[[2-[4-[[(3R,4R)-1-(4-chlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-(4-fluorophenoxy)carbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[4-[[(3R,4R)-4-[4-[[2-[4-[[(3S,4S)-1-(4-chlorophenoxy)carbonyl-4-[4-[[2-[4-[[(3R,4R)-1-(4-chlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-(4-fluorophenoxy)carbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 146605826) has the molecular formula C96H98Cl2FN3O18S3 and a molecular weight of 1767.95 g/mol. Its IUPAC name is 2-[4-[[(3R,4R)-4-[4-[[2-[4-[[(3S,4S)-1-(4-chlorophenoxy)carbonyl-4-[4-[[2-[4-[[(3R,4R)-1-(4-chlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-(4-fluorophenoxy)carbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[[(3R,4R)-4-[4-[[2-[4-[[(3S,4S)-1-(4-chlorophenoxy)carbonyl-4-[4-[[2-[4-[[(3R,4R)-1-(4-chlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-(4-fluorophenoxy)carbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
• PubChem CID: 146605826
• Molecular Formula: C96H98Cl2FN3O18S3
• Molecular Weight: 1767.95 g/mol
• Exact Mass: 1765.54
• IUPAC Name: 2-[4-[[(3R,4R)-4-[4-[[2-[4-[[(3S,4S)-1-(4-chlorophenoxy)carbonyl-4-[4-[[2-[4-[[(3R,4R)-1-(4-chlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-(4-fluorophenoxy)carbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
• SMILES: CSc1ccc(C(=O)[C@H]2CN(C(=O)Oc3ccc(Cl)cc3)C[C@@H]2Cc2cc(C)c(OC(C)(C)C(=O)OCSc3ccc(C(=O)[C@@H]4CN(C(=O)Oc5ccc(Cl)cc5)C[C@H]4Cc4cc(C)c(OC(C)(C)C(=O)OCSc5ccc(C(=O)[C@H]6CN(C(=O)Oc7ccc(F)cc7)C[C@@H]6Cc6cc(C)c(OC(C)(C)C(=O)O)c(C)c6)cc5)c(C)c4)cc3)c(C)c2)cc1
• InChI: InChI=1S/C96H98Cl2FN3O18S3/c1-55-38-61(39-56(2)85(55)118-94(7,8)88(106)107)44-68-49-102(93(112)117-75-30-24-72(99)25-31-75)52-81(68)84(105)66-18-36-78(37-19-66)123-54-114-90(109)96(11,12)120-87-59(5)42-63(43-60(87)6)46-69-48-101(92(111)116-74-28-22-71(98)23-29-74)51-80(69)83(104)65-16-34-77(35-17-65)122-53-113-89(108)95(9,10)119-86-57(3)40-62(41-58(86)4)45-67-47-100(91(110)115-73-26-20-70(97)21-27-73)50-79(67)82(103)64-14-32-76(121-13)33-15-64/h14-43,67-69,79-81H,44-54H2,1-13H3,(H,106,107)/t67-,68-,69+,79-,80+,81-/m0/s1
• InChIKey: XXJDFIKFWXMDOI-PNZAJBSYSA-N
• XLogP: 20.36
• TPSA: 257.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 31
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1767.95
LogP ≤ 5	20.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R,4R)-4-[4-[[2-[4-[[(3S,4S)-1-(4-chlorophenoxy)carbonyl-4-[4-[[2-[4-[[(3R,4R)-1-(4-chlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-(4-fluorophenoxy)carbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[[(3R,4R)-4-[4-[[2-[4-[[(3S,4S)-1-(4-chlorophenoxy)carbonyl-4-[4-[[2-[4-[[(3R,4R)-1-(4-chlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-(4-fluorophenoxy)carbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 146605826) is 2-[4-[[(3R,4R)-4-[4-[[2-[4-[[(3S,4S)-1-(4-chlorophenoxy)carbonyl-4-[4-[[2-[4-[[(3R,4R)-1-(4-chlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-(4-fluorophenoxy)carbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[[(3R,4R)-4-[4-[[2-[4-[[(3S,4S)-1-(4-chlorophenoxy)carbonyl-4-[4-[[2-[4-[[(3R,4R)-1-(4-chlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-(4-fluorophenoxy)carbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[[(3R,4R)-4-[4-[[2-[4-[[(3S,4S)-1-(4-chlorophenoxy)carbonyl-4-[4-[[2-[4-[[(3R,4R)-1-(4-chlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-(4-fluorophenoxy)carbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is CSc1ccc(C(=O)[C@H]2CN(C(=O)Oc3ccc(Cl)cc3)C[C@@H]2Cc2cc(C)c(OC(C)(C)C(=O)OCSc3ccc(C(=O)[C@@H]4CN(C(=O)Oc5ccc(Cl)cc5)C[C@H]4Cc4cc(C)c(OC(C)(C)C(=O)OCSc5ccc(C(=O)[C@H]6CN(C(=O)Oc7ccc(F)cc7)C[C@@H]6Cc6cc(C)c(OC(C)(C)C(=O)O)c(C)c6)cc5)c(C)c4)cc3)c(C)c2)cc1.

What is the InChIKey of 2-[4-[[(3R,4R)-4-[4-[[2-[4-[[(3S,4S)-1-(4-chlorophenoxy)carbonyl-4-[4-[[2-[4-[[(3R,4R)-1-(4-chlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-(4-fluorophenoxy)carbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?

The InChIKey is XXJDFIKFWXMDOI-PNZAJBSYSA-N. The full InChI is InChI=1S/C96H98Cl2FN3O18S3/c1-55-38-61(39-56(2)85(55)118-94(7,8)88(106)107)44-68-49-102(93(112)117-75-30-24-72(99)25-31-75)52-81(68)84(105)66-18-36-78(37-19-66)123-54-114-90(109)96(11,12)120-87-59(5)42-63(43-60(87)6)46-69-48-101(92(111)116-74-28-22-71(98)23-29-74)51-80(69)83(104)65-16-34-77(35-17-65)122-53-113-89(108)95(9,10)119-86-57(3)40-62(41-58(86)4)45-67-47-100(91(110)115-73-26-20-70(97)21-27-73)50-79(67)82(103)64-14-32-76(121-13)33-15-64/h14-43,67-69,79-81H,44-54H2,1-13H3,(H,106,107)/t67-,68-,69+,79-,80+,81-/m0/s1.

What are the key properties of 2-[4-[[(3R,4R)-4-[4-[[2-[4-[[(3S,4S)-1-(4-chlorophenoxy)carbonyl-4-[4-[[2-[4-[[(3R,4R)-1-(4-chlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-(4-fluorophenoxy)carbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?

2-[4-[[(3R,4R)-4-[4-[[2-[4-[[(3S,4S)-1-(4-chlorophenoxy)carbonyl-4-[4-[[2-[4-[[(3R,4R)-1-(4-chlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-(4-fluorophenoxy)carbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 1767.95 g/mol, XLogP of 20.36, 31 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(3R,4R)-4-[4-[[2-[4-[[(3S,4S)-1-(4-chlorophenoxy)carbonyl-4-[4-[[2-[4-[[(3R,4R)-1-(4-chlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-(4-fluorophenoxy)carbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 146605826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).