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

C32H35NO5S — CID 159452406

IUPACphenyl (3R,4R)-3-[[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
SMILESCSc1ccc(C(=O)[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2Cc2ccc(OC(C)(C)C(C)=O)c(C)c2)cc1
InChIInChI=1S/C32H35NO5S/c1-21-17-23(11-16-29(21)38-32(3,4)22(2)34)18-25-19-33(31(36)37-26-9-7-6-8-10-26)20-28(25)30(35)24-12-14-27(39-5)15-13-24/h6-17,25,28H,18-20H2,1-5H3/t25-,28-/m0/s1
InChIKeyXXAWAUVRTRULLA-LSYYVWMOSA-N
MW545.70 g/mol
LogP6.64
Rot. Bonds9

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

phenyl (3R,4R)-3-[[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate (PubChem CID 159452406) has the molecular formula C32H35NO5S and a molecular weight of 545.70 g/mol. Its IUPAC name is phenyl (3R,4R)-3-[[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namephenyl (3R,4R)-3-[[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
PubChem CID159452406
Molecular FormulaC32H35NO5S
Molecular Weight545.70 g/mol
Exact Mass545.22
IUPAC Namephenyl (3R,4R)-3-[[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
SMILESCSc1ccc(C(=O)[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2Cc2ccc(OC(C)(C)C(C)=O)c(C)c2)cc1
InChIInChI=1S/C32H35NO5S/c1-21-17-23(11-16-29(21)38-32(3,4)22(2)34)18-25-19-33(31(36)37-26-9-7-6-8-10-26)20-28(25)30(35)24-12-14-27(39-5)15-13-24/h6-17,25,28H,18-20H2,1-5H3/t25-,28-/m0/s1
InChIKeyXXAWAUVRTRULLA-LSYYVWMOSA-N
XLogP6.64
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.70
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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,4S)-3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 145439893
2-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid
CID 139338993
phenyl (3R)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 139339493
(6-methyl-3-pyridinyl) (3R,4R)-3-[[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 159458528
2-[4-[(3S,4R)-1-methoxycarbonyl-4-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;methyl (3R,4S)-3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboxylate;phenyl (3S,4R)-3-[2,4-dimethyl-3-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3S,4R)-3-[3-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3R,4S)-3-[3-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 160950699
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
(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-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
ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2-methylphenoxy]-2-methylpropanoate
CID 145439864
2-[2,6-dimethyl-4-[(3R)-1-(4-methylphenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 146605663
2-[4-[(3S,4R)-1-(4-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139338975

Frequently Asked Questions

What is the IUPAC name of phenyl (3R,4R)-3-[[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The IUPAC name of phenyl (3R,4R)-3-[[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate (CID 159452406) is phenyl (3R,4R)-3-[[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for phenyl (3R,4R)-3-[[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for phenyl (3R,4R)-3-[[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate is CSc1ccc(C(=O)[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2Cc2ccc(OC(C)(C)C(C)=O)c(C)c2)cc1.
What is the InChIKey of phenyl (3R,4R)-3-[[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The InChIKey is XXAWAUVRTRULLA-LSYYVWMOSA-N. The full InChI is InChI=1S/C32H35NO5S/c1-21-17-23(11-16-29(21)38-32(3,4)22(2)34)18-25-19-33(31(36)37-26-9-7-6-8-10-26)20-28(25)30(35)24-12-14-27(39-5)15-13-24/h6-17,25,28H,18-20H2,1-5H3/t25-,28-/m0/s1.
What are the key properties of phenyl (3R,4R)-3-[[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
phenyl (3R,4R)-3-[[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate has a molecular weight of 545.70 g/mol, XLogP of 6.64, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (3R,4R)-3-[[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 159452406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).