phenyl (3S,4S)-3-[2-[3,5-dimethyl-4-(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate

C36H43NO6S — CID 139338982

IUPACphenyl (3S,4S)-3-[2-[3,5-dimethyl-4-(2-methyl-1-oxo-1-propan-2-yloxypropan-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(=O)OC(C)C)c(C)c2)cc1
InChIInChI=1S/C36H43NO6S/c1-23(2)41-34(39)36(5,6)43-33-24(3)19-26(20-25(33)4)13-14-28-21-37(35(40)42-29-11-9-8-10-12-29)22-31(28)32(38)27-15-17-30(44-7)18-16-27/h8-12,15-20,23,28,31H,13-14,21-22H2,1-7H3/t28-,31-/m1/s1
InChIKeyMSDXKPLAULJHKA-GRKNLSHJSA-N
MW617.81 g/mol
LogP7.70
Rot. Bonds11

About phenyl (3S,4S)-3-[2-[3,5-dimethyl-4-(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate

phenyl (3S,4S)-3-[2-[3,5-dimethyl-4-(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate (PubChem CID 139338982) has the molecular formula C36H43NO6S and a molecular weight of 617.81 g/mol. Its IUPAC name is phenyl (3S,4S)-3-[2-[3,5-dimethyl-4-(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namephenyl (3S,4S)-3-[2-[3,5-dimethyl-4-(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
PubChem CID139338982
Molecular FormulaC36H43NO6S
Molecular Weight617.81 g/mol
Exact Mass617.28
IUPAC Namephenyl (3S,4S)-3-[2-[3,5-dimethyl-4-(2-methyl-1-oxo-1-propan-2-yloxypropan-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(=O)OC(C)C)c(C)c2)cc1
InChIInChI=1S/C36H43NO6S/c1-23(2)41-34(39)36(5,6)43-33-24(3)19-26(20-25(33)4)13-14-28-21-37(35(40)42-29-11-9-8-10-12-29)22-31(28)32(38)27-15-17-30(44-7)18-16-27/h8-12,15-20,23,28,31H,13-14,21-22H2,1-7H3/t28-,31-/m1/s1
InChIKeyMSDXKPLAULJHKA-GRKNLSHJSA-N
XLogP7.70
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.81
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze phenyl (3S,4S)-3-[2-[3,5-dimethyl-4-(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

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
phenyl (3R,4R)-3-benzoyl-4-[2-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]ethyl]pyrrolidine-1-carboxylate
CID 153411976
phenyl (3R,4S)-3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 145439893
3-methylbutyl (3R,4R)-3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 153411965
3-methylbutyl 3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 145439793
2-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfinylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
CID 139339308
ethyl 2-[4-[2-[(3R)-1-acetyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 146606282
2-[4-[2-[(3S,4S)-1-cyclopentyloxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139338936
2-[4-[2-[(3R)-1-cyclopentyloxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 153013703
(4-chlorophenyl) (3S,4S)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 139338883
phenyl (3R,4R)-3-[[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 159452406
2-[2,6-dimethyl-4-[2-[4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
CID 139338943

Frequently Asked Questions

What is the IUPAC name of phenyl (3S,4S)-3-[2-[3,5-dimethyl-4-(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The IUPAC name of phenyl (3S,4S)-3-[2-[3,5-dimethyl-4-(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate (CID 139338982) is phenyl (3S,4S)-3-[2-[3,5-dimethyl-4-(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for phenyl (3S,4S)-3-[2-[3,5-dimethyl-4-(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for phenyl (3S,4S)-3-[2-[3,5-dimethyl-4-(2-methyl-1-oxo-1-propan-2-yloxypropan-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(=O)OC(C)C)c(C)c2)cc1.
What is the InChIKey of phenyl (3S,4S)-3-[2-[3,5-dimethyl-4-(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The InChIKey is MSDXKPLAULJHKA-GRKNLSHJSA-N. The full InChI is InChI=1S/C36H43NO6S/c1-23(2)41-34(39)36(5,6)43-33-24(3)19-26(20-25(33)4)13-14-28-21-37(35(40)42-29-11-9-8-10-12-29)22-31(28)32(38)27-15-17-30(44-7)18-16-27/h8-12,15-20,23,28,31H,13-14,21-22H2,1-7H3/t28-,31-/m1/s1.
What are the key properties of phenyl (3S,4S)-3-[2-[3,5-dimethyl-4-(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
phenyl (3S,4S)-3-[2-[3,5-dimethyl-4-(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate has a molecular weight of 617.81 g/mol, XLogP of 7.70, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (3S,4S)-3-[2-[3,5-dimethyl-4-(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 139338982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).