phenyl (3R,4R)-3-[2-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate

C34H39NO5S — CID 162250041

IUPACphenyl (3R,4R)-3-[2-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
SMILESCSc1ccc(C(=O)[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2CCc2cc(C)c(OC(C)(C)C(C)=O)c(C)c2)cc1
InChIInChI=1S/C34H39NO5S/c1-22-18-25(19-23(2)32(22)40-34(4,5)24(3)36)12-13-27-20-35(33(38)39-28-10-8-7-9-11-28)21-30(27)31(37)26-14-16-29(41-6)17-15-26/h7-11,14-19,27,30H,12-13,20-21H2,1-6H3/t27-,30-/m0/s1
InChIKeyWLBXPPHRYXJZBQ-FIBWVYCGSA-N
MW573.76 g/mol
LogP7.33
Rot. Bonds10

About phenyl (3R,4R)-3-[2-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate

phenyl (3R,4R)-3-[2-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate (PubChem CID 162250041) has the molecular formula C34H39NO5S and a molecular weight of 573.76 g/mol. Its IUPAC name is phenyl (3R,4R)-3-[2-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namephenyl (3R,4R)-3-[2-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
PubChem CID162250041
Molecular FormulaC34H39NO5S
Molecular Weight573.76 g/mol
Exact Mass573.25
IUPAC Namephenyl (3R,4R)-3-[2-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
SMILESCSc1ccc(C(=O)[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2CCc2cc(C)c(OC(C)(C)C(C)=O)c(C)c2)cc1
InChIInChI=1S/C34H39NO5S/c1-22-18-25(19-23(2)32(22)40-34(4,5)24(3)36)12-13-27-20-35(33(38)39-28-10-8-7-9-11-28)21-30(27)31(37)26-14-16-29(41-6)17-15-26/h7-11,14-19,27,30H,12-13,20-21H2,1-6H3/t27-,30-/m0/s1
InChIKeyWLBXPPHRYXJZBQ-FIBWVYCGSA-N
XLogP7.33
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.76
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of phenyl (3R,4R)-3-[2-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The IUPAC name of phenyl (3R,4R)-3-[2-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate (CID 162250041) is phenyl (3R,4R)-3-[2-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for phenyl (3R,4R)-3-[2-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for phenyl (3R,4R)-3-[2-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate is CSc1ccc(C(=O)[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2CCc2cc(C)c(OC(C)(C)C(C)=O)c(C)c2)cc1.
What is the InChIKey of phenyl (3R,4R)-3-[2-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The InChIKey is WLBXPPHRYXJZBQ-FIBWVYCGSA-N. The full InChI is InChI=1S/C34H39NO5S/c1-22-18-25(19-23(2)32(22)40-34(4,5)24(3)36)12-13-27-20-35(33(38)39-28-10-8-7-9-11-28)21-30(27)31(37)26-14-16-29(41-6)17-15-26/h7-11,14-19,27,30H,12-13,20-21H2,1-6H3/t27-,30-/m0/s1.
What are the key properties of phenyl (3R,4R)-3-[2-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
phenyl (3R,4R)-3-[2-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate has a molecular weight of 573.76 g/mol, XLogP of 7.33, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (3R,4R)-3-[2-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 162250041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).