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

C36H43NO6S — CID 139339459

IUPAC(4-propan-2-ylphenyl) (3R)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc([C@@H]2CN(C(=O)Oc3ccc(C(C)C)cc3)CC2C(=O)c2ccc(SC)cc2)cc1C
InChIInChI=1S/C36H43NO6S/c1-9-41-34(39)36(6,7)43-33-23(4)18-27(19-24(33)5)30-20-37(35(40)42-28-14-10-25(11-15-28)22(2)3)21-31(30)32(38)26-12-16-29(44-8)17-13-26/h10-19,22,30-31H,9,20-21H2,1-8H3/t30-,31?/m0/s1
InChIKeyODYLMSGCAVRBMD-FSRLHOSWSA-N
MW617.81 g/mol
LogP7.97
Rot. Bonds10

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

(4-propan-2-ylphenyl) (3R)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate (PubChem CID 139339459) has the molecular formula C36H43NO6S and a molecular weight of 617.81 g/mol. Its IUPAC name is (4-propan-2-ylphenyl) (3R)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl) (3R)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
PubChem CID139339459
Molecular FormulaC36H43NO6S
Molecular Weight617.81 g/mol
Exact Mass617.28
IUPAC Name(4-propan-2-ylphenyl) (3R)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc([C@@H]2CN(C(=O)Oc3ccc(C(C)C)cc3)CC2C(=O)c2ccc(SC)cc2)cc1C
InChIInChI=1S/C36H43NO6S/c1-9-41-34(39)36(6,7)43-33-23(4)18-27(19-24(33)5)30-20-37(35(40)42-28-14-10-25(11-15-28)22(2)3)21-31(30)32(38)26-12-16-29(44-8)17-13-26/h10-19,22,30-31H,9,20-21H2,1-8H3/t30-,31?/m0/s1
InChIKeyODYLMSGCAVRBMD-FSRLHOSWSA-N
XLogP7.97
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.81
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl) (3R)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The IUPAC name of (4-propan-2-ylphenyl) (3R)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate (CID 139339459) is (4-propan-2-ylphenyl) (3R)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-propan-2-ylphenyl) (3R)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for (4-propan-2-ylphenyl) (3R)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate is CCOC(=O)C(C)(C)Oc1c(C)cc([C@@H]2CN(C(=O)Oc3ccc(C(C)C)cc3)CC2C(=O)c2ccc(SC)cc2)cc1C.
What is the InChIKey of (4-propan-2-ylphenyl) (3R)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The InChIKey is ODYLMSGCAVRBMD-FSRLHOSWSA-N. The full InChI is InChI=1S/C36H43NO6S/c1-9-41-34(39)36(6,7)43-33-23(4)18-27(19-24(33)5)30-20-37(35(40)42-28-14-10-25(11-15-28)22(2)3)21-31(30)32(38)26-12-16-29(44-8)17-13-26/h10-19,22,30-31H,9,20-21H2,1-8H3/t30-,31?/m0/s1.
What are the key properties of (4-propan-2-ylphenyl) (3R)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
(4-propan-2-ylphenyl) (3R)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate has a molecular weight of 617.81 g/mol, XLogP of 7.97, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl) (3R)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 139339459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).