2-[4-[[(3S,4S)-4-[4-[[2-[2,6-dimethyl-4-[[(3R,4R)-1-(4-methylcyclohexyl)oxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-(4-methylcyclohexyl)oxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C66H84N2O12S2 — CID 146605723

IUPAC2-[4-[[(3S,4S)-4-[4-[[2-[2,6-dimethyl-4-[[(3R,4R)-1-(4-methylcyclohexyl)oxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-(4-methylcyclohexyl)oxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@H]2CN(C(=O)OC3CCC(C)CC3)C[C@@H]2Cc2cc(C)c(OC(C)(C)C(=O)OCSc3ccc(C(=O)[C@@H]4CN(C(=O)OC5CCC(C)CC5)C[C@H]4Cc4cc(C)c(OC(C)(C)C(=O)O)c(C)c4)cc3)c(C)c2)cc1
InChIInChI=1S/C66H84N2O12S2/c1-39-12-20-51(21-13-39)77-63(74)67-34-49(55(36-67)57(69)47-16-24-53(81-11)25-17-47)33-46-30-43(5)60(44(6)31-46)80-66(9,10)62(73)76-38-82-54-26-18-48(19-27-54)58(70)56-37-68(64(75)78-52-22-14-40(2)15-23-52)35-50(56)32-45-28-41(3)59(42(4)29-45)79-65(7,8)61(71)72/h16-19,24-31,39-40,49-52,55-56H,12-15,20-23,32-38H2,1-11H3,(H,71,72)/t39?,40?,49-,50+,51?,52?,55-,56+/m0/s1
InChIKeyCFTYOPDPUAYJAU-IBNNKSAJSA-N
MW1161.53 g/mol
LogP13.71
Rot. Bonds20

About 2-[4-[[(3S,4S)-4-[4-[[2-[2,6-dimethyl-4-[[(3R,4R)-1-(4-methylcyclohexyl)oxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-(4-methylcyclohexyl)oxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[4-[[(3S,4S)-4-[4-[[2-[2,6-dimethyl-4-[[(3R,4R)-1-(4-methylcyclohexyl)oxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-(4-methylcyclohexyl)oxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 146605723) has the molecular formula C66H84N2O12S2 and a molecular weight of 1161.53 g/mol. Its IUPAC name is 2-[4-[[(3S,4S)-4-[4-[[2-[2,6-dimethyl-4-[[(3R,4R)-1-(4-methylcyclohexyl)oxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-(4-methylcyclohexyl)oxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[(3S,4S)-4-[4-[[2-[2,6-dimethyl-4-[[(3R,4R)-1-(4-methylcyclohexyl)oxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-(4-methylcyclohexyl)oxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID146605723
Molecular FormulaC66H84N2O12S2
Molecular Weight1161.53 g/mol
Exact Mass1160.55
IUPAC Name2-[4-[[(3S,4S)-4-[4-[[2-[2,6-dimethyl-4-[[(3R,4R)-1-(4-methylcyclohexyl)oxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-(4-methylcyclohexyl)oxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@H]2CN(C(=O)OC3CCC(C)CC3)C[C@@H]2Cc2cc(C)c(OC(C)(C)C(=O)OCSc3ccc(C(=O)[C@@H]4CN(C(=O)OC5CCC(C)CC5)C[C@H]4Cc4cc(C)c(OC(C)(C)C(=O)O)c(C)c4)cc3)c(C)c2)cc1
InChIInChI=1S/C66H84N2O12S2/c1-39-12-20-51(21-13-39)77-63(74)67-34-49(55(36-67)57(69)47-16-24-53(81-11)25-17-47)33-46-30-43(5)60(44(6)31-46)80-66(9,10)62(73)76-38-82-54-26-18-48(19-27-54)58(70)56-37-68(64(75)78-52-22-14-40(2)15-23-52)35-50(56)32-45-28-41(3)59(42(4)29-45)79-65(7,8)61(71)72/h16-19,24-31,39-40,49-52,55-56H,12-15,20-23,32-38H2,1-11H3,(H,71,72)/t39?,40?,49-,50+,51?,52?,55-,56+/m0/s1
InChIKeyCFTYOPDPUAYJAU-IBNNKSAJSA-N
XLogP13.71
TPSA175.28 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001161.53
LogP ≤ 513.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[4-[[(3S,4S)-4-[4-[[2-[2,6-dimethyl-4-[[(3R,4R)-1-(4-methylcyclohexyl)oxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-(4-methylcyclohexyl)oxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S,4S)-4-[4-[[2-[2,6-dimethyl-4-[[(3R,4R)-1-(4-methylcyclohexyl)oxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-(4-methylcyclohexyl)oxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[(3S,4S)-4-[4-[[2-[2,6-dimethyl-4-[[(3R,4R)-1-(4-methylcyclohexyl)oxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-(4-methylcyclohexyl)oxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 146605723) is 2-[4-[[(3S,4S)-4-[4-[[2-[2,6-dimethyl-4-[[(3R,4R)-1-(4-methylcyclohexyl)oxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-(4-methylcyclohexyl)oxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[(3S,4S)-4-[4-[[2-[2,6-dimethyl-4-[[(3R,4R)-1-(4-methylcyclohexyl)oxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-(4-methylcyclohexyl)oxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[(3S,4S)-4-[4-[[2-[2,6-dimethyl-4-[[(3R,4R)-1-(4-methylcyclohexyl)oxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-(4-methylcyclohexyl)oxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is CSc1ccc(C(=O)[C@H]2CN(C(=O)OC3CCC(C)CC3)C[C@@H]2Cc2cc(C)c(OC(C)(C)C(=O)OCSc3ccc(C(=O)[C@@H]4CN(C(=O)OC5CCC(C)CC5)C[C@H]4Cc4cc(C)c(OC(C)(C)C(=O)O)c(C)c4)cc3)c(C)c2)cc1.
What is the InChIKey of 2-[4-[[(3S,4S)-4-[4-[[2-[2,6-dimethyl-4-[[(3R,4R)-1-(4-methylcyclohexyl)oxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-(4-methylcyclohexyl)oxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is CFTYOPDPUAYJAU-IBNNKSAJSA-N. The full InChI is InChI=1S/C66H84N2O12S2/c1-39-12-20-51(21-13-39)77-63(74)67-34-49(55(36-67)57(69)47-16-24-53(81-11)25-17-47)33-46-30-43(5)60(44(6)31-46)80-66(9,10)62(73)76-38-82-54-26-18-48(19-27-54)58(70)56-37-68(64(75)78-52-22-14-40(2)15-23-52)35-50(56)32-45-28-41(3)59(42(4)29-45)79-65(7,8)61(71)72/h16-19,24-31,39-40,49-52,55-56H,12-15,20-23,32-38H2,1-11H3,(H,71,72)/t39?,40?,49-,50+,51?,52?,55-,56+/m0/s1.
What are the key properties of 2-[4-[[(3S,4S)-4-[4-[[2-[2,6-dimethyl-4-[[(3R,4R)-1-(4-methylcyclohexyl)oxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-(4-methylcyclohexyl)oxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[[(3S,4S)-4-[4-[[2-[2,6-dimethyl-4-[[(3R,4R)-1-(4-methylcyclohexyl)oxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-(4-methylcyclohexyl)oxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 1161.53 g/mol, XLogP of 13.71, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3S,4S)-4-[4-[[2-[2,6-dimethyl-4-[[(3R,4R)-1-(4-methylcyclohexyl)oxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-(4-methylcyclohexyl)oxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 146605723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).