3-methylbutyl 3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate

C34H47NO6S — CID 145439793

IUPAC3-methylbutyl 3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc(CCC2CN(C(=O)OCCC(C)C)CC2C(=O)c2ccc(SC)cc2)cc1C
InChIInChI=1S/C34H47NO6S/c1-9-39-32(37)34(6,7)41-31-23(4)18-25(19-24(31)5)10-11-27-20-35(33(38)40-17-16-22(2)3)21-29(27)30(36)26-12-14-28(42-8)15-13-26/h12-15,18-19,22,27,29H,9-11,16-17,20-21H2,1-8H3
InChIKeyORGWUIGXGSIRMU-UHFFFAOYSA-N
MW597.82 g/mol
LogP7.29
Rot. Bonds13

About 3-methylbutyl 3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate

3-methylbutyl 3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate (PubChem CID 145439793) has the molecular formula C34H47NO6S and a molecular weight of 597.82 g/mol. Its IUPAC name is 3-methylbutyl 3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name3-methylbutyl 3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
PubChem CID145439793
Molecular FormulaC34H47NO6S
Molecular Weight597.82 g/mol
Exact Mass597.31
IUPAC Name3-methylbutyl 3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc(CCC2CN(C(=O)OCCC(C)C)CC2C(=O)c2ccc(SC)cc2)cc1C
InChIInChI=1S/C34H47NO6S/c1-9-39-32(37)34(6,7)41-31-23(4)18-25(19-24(31)5)10-11-27-20-35(33(38)40-17-16-22(2)3)21-29(27)30(36)26-12-14-28(42-8)15-13-26/h12-15,18-19,22,27,29H,9-11,16-17,20-21H2,1-8H3
InChIKeyORGWUIGXGSIRMU-UHFFFAOYSA-N
XLogP7.29
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.82
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The IUPAC name of 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) is 3-methylbutyl 3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for 3-methylbutyl 3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for 3-methylbutyl 3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate is CCOC(=O)C(C)(C)Oc1c(C)cc(CCC2CN(C(=O)OCCC(C)C)CC2C(=O)c2ccc(SC)cc2)cc1C.
What is the InChIKey of 3-methylbutyl 3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The InChIKey is ORGWUIGXGSIRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47NO6S/c1-9-39-32(37)34(6,7)41-31-23(4)18-25(19-24(31)5)10-11-27-20-35(33(38)40-17-16-22(2)3)21-29(27)30(36)26-12-14-28(42-8)15-13-26/h12-15,18-19,22,27,29H,9-11,16-17,20-21H2,1-8H3.
What are the key properties of 3-methylbutyl 3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
3-methylbutyl 3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate has a molecular weight of 597.82 g/mol, XLogP of 7.29, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 145439793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).