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

C93H95N3O18S3 — CID 146605644

IUPAC2-[4-[[(3S,4S)-4-[4-[[2-[2,6-dimethyl-4-[[(3R,4R)-4-[4-[[2-methyl-2-[3-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]phenoxy]propanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2c2cccc(OC(C)(C)C(=O)OCSc3ccc(C(=O)[C@H]4CN(C(=O)Oc5ccccc5)C[C@@H]4Cc4cc(C)c(OC(C)(C)C(=O)OCSc5ccc(C(=O)[C@@H]6CN(C(=O)Oc7ccccc7)C[C@H]6Cc6cc(C)c(OC(C)(C)C(=O)O)c(C)c6)cc5)c(C)c4)cc3)c2)cc1
InChIInChI=1S/C93H95N3O18S3/c1-57-42-61(43-58(2)83(57)113-91(5,6)85(100)101)46-67-49-94(88(104)109-69-23-15-12-16-24-69)52-77(67)80(97)64-34-40-75(41-35-64)117-56-108-87(103)93(9,10)114-84-59(3)44-62(45-60(84)4)47-68-50-95(89(105)110-70-25-17-13-18-26-70)53-78(68)81(98)63-32-38-74(39-33-63)116-55-107-86(102)92(7,8)112-72-29-21-22-66(48-72)76-51-96(90(106)111-71-27-19-14-20-28-71)54-79(76)82(99)65-30-36-73(115-11)37-31-65/h12-45,48,67-68,76-79H,46-47,49-56H2,1-11H3,(H,100,101)/t67-,68+,76-,77-,78+,79+/m1/s1
InChIKeyJINBLUQXIQCLCX-JMFFZLBJSA-N
MW1638.99 g/mol
LogP18.23
Rot. Bonds30

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

2-[4-[[(3S,4S)-4-[4-[[2-[2,6-dimethyl-4-[[(3R,4R)-4-[4-[[2-methyl-2-[3-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]phenoxy]propanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 146605644) has the molecular formula C93H95N3O18S3 and a molecular weight of 1638.99 g/mol. Its IUPAC name is 2-[4-[[(3S,4S)-4-[4-[[2-[2,6-dimethyl-4-[[(3R,4R)-4-[4-[[2-methyl-2-[3-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]phenoxy]propanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-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)-4-[4-[[2-methyl-2-[3-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]phenoxy]propanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID146605644
Molecular FormulaC93H95N3O18S3
Molecular Weight1638.99 g/mol
Exact Mass1637.58
IUPAC Name2-[4-[[(3S,4S)-4-[4-[[2-[2,6-dimethyl-4-[[(3R,4R)-4-[4-[[2-methyl-2-[3-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]phenoxy]propanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2c2cccc(OC(C)(C)C(=O)OCSc3ccc(C(=O)[C@H]4CN(C(=O)Oc5ccccc5)C[C@@H]4Cc4cc(C)c(OC(C)(C)C(=O)OCSc5ccc(C(=O)[C@@H]6CN(C(=O)Oc7ccccc7)C[C@H]6Cc6cc(C)c(OC(C)(C)C(=O)O)c(C)c6)cc5)c(C)c4)cc3)c2)cc1
InChIInChI=1S/C93H95N3O18S3/c1-57-42-61(43-58(2)83(57)113-91(5,6)85(100)101)46-67-49-94(88(104)109-69-23-15-12-16-24-69)52-77(67)80(97)64-34-40-75(41-35-64)117-56-108-87(103)93(9,10)114-84-59(3)44-62(45-60(84)4)47-68-50-95(89(105)110-70-25-17-13-18-26-70)53-78(68)81(98)63-32-38-74(39-33-63)116-55-107-86(102)92(7,8)112-72-29-21-22-66(48-72)76-51-96(90(106)111-71-27-19-14-20-28-71)54-79(76)82(99)65-30-36-73(115-11)37-31-65/h12-45,48,67-68,76-79H,46-47,49-56H2,1-11H3,(H,100,101)/t67-,68+,76-,77-,78+,79+/m1/s1
InChIKeyJINBLUQXIQCLCX-JMFFZLBJSA-N
XLogP18.23
TPSA257.42 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds30
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001638.99
LogP ≤ 518.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'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)-4-[4-[[2-methyl-2-[3-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]phenoxy]propanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-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)-4-[4-[[2-methyl-2-[3-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]phenoxy]propanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-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)-4-[4-[[2-methyl-2-[3-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]phenoxy]propanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 146605644) is 2-[4-[[(3S,4S)-4-[4-[[2-[2,6-dimethyl-4-[[(3R,4R)-4-[4-[[2-methyl-2-[3-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]phenoxy]propanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-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)-4-[4-[[2-methyl-2-[3-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]phenoxy]propanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-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)-4-[4-[[2-methyl-2-[3-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]phenoxy]propanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is CSc1ccc(C(=O)[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2c2cccc(OC(C)(C)C(=O)OCSc3ccc(C(=O)[C@H]4CN(C(=O)Oc5ccccc5)C[C@@H]4Cc4cc(C)c(OC(C)(C)C(=O)OCSc5ccc(C(=O)[C@@H]6CN(C(=O)Oc7ccccc7)C[C@H]6Cc6cc(C)c(OC(C)(C)C(=O)O)c(C)c6)cc5)c(C)c4)cc3)c2)cc1.
What is the InChIKey of 2-[4-[[(3S,4S)-4-[4-[[2-[2,6-dimethyl-4-[[(3R,4R)-4-[4-[[2-methyl-2-[3-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]phenoxy]propanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is JINBLUQXIQCLCX-JMFFZLBJSA-N. The full InChI is InChI=1S/C93H95N3O18S3/c1-57-42-61(43-58(2)83(57)113-91(5,6)85(100)101)46-67-49-94(88(104)109-69-23-15-12-16-24-69)52-77(67)80(97)64-34-40-75(41-35-64)117-56-108-87(103)93(9,10)114-84-59(3)44-62(45-60(84)4)47-68-50-95(89(105)110-70-25-17-13-18-26-70)53-78(68)81(98)63-32-38-74(39-33-63)116-55-107-86(102)92(7,8)112-72-29-21-22-66(48-72)76-51-96(90(106)111-71-27-19-14-20-28-71)54-79(76)82(99)65-30-36-73(115-11)37-31-65/h12-45,48,67-68,76-79H,46-47,49-56H2,1-11H3,(H,100,101)/t67-,68+,76-,77-,78+,79+/m1/s1.
What are the key properties of 2-[4-[[(3S,4S)-4-[4-[[2-[2,6-dimethyl-4-[[(3R,4R)-4-[4-[[2-methyl-2-[3-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]phenoxy]propanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[[(3S,4S)-4-[4-[[2-[2,6-dimethyl-4-[[(3R,4R)-4-[4-[[2-methyl-2-[3-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]phenoxy]propanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 1638.99 g/mol, XLogP of 18.23, 30 rotatable bonds, 1 hydrogen bond donors, and 20 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)-4-[4-[[2-methyl-2-[3-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]phenoxy]propanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 146605644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).