ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2-methylphenoxy]-2-methylpropanoate

C34H41NO4S — CID 145439864

IUPACethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2-methylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CC[C@H]2CN(Cc3ccccc3)CC2C(=O)c2ccc(SC)cc2)cc1C
InChIInChI=1S/C34H41NO4S/c1-6-38-33(37)34(3,4)39-31-19-13-25(20-24(31)2)12-14-28-22-35(21-26-10-8-7-9-11-26)23-30(28)32(36)27-15-17-29(40-5)18-16-27/h7-11,13,15-20,28,30H,6,12,14,21-23H2,1-5H3/t28-,30?/m0/s1
InChIKeyZIJVNAFGLUHQCH-MBCWZBCWSA-N
MW559.77 g/mol
LogP7.00
Rot. Bonds12

About ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2-methylphenoxy]-2-methylpropanoate

ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2-methylphenoxy]-2-methylpropanoate (PubChem CID 145439864) has the molecular formula C34H41NO4S and a molecular weight of 559.77 g/mol. Its IUPAC name is ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2-methylphenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2-methylphenoxy]-2-methylpropanoate
PubChem CID145439864
Molecular FormulaC34H41NO4S
Molecular Weight559.77 g/mol
Exact Mass559.28
IUPAC Nameethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2-methylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CC[C@H]2CN(Cc3ccccc3)CC2C(=O)c2ccc(SC)cc2)cc1C
InChIInChI=1S/C34H41NO4S/c1-6-38-33(37)34(3,4)39-31-19-13-25(20-24(31)2)12-14-28-22-35(21-26-10-8-7-9-11-26)23-30(28)32(36)27-15-17-29(40-5)18-16-27/h7-11,13,15-20,28,30H,6,12,14,21-23H2,1-5H3/t28-,30?/m0/s1
InChIKeyZIJVNAFGLUHQCH-MBCWZBCWSA-N
XLogP7.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.77
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2-methylphenoxy]-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2-methylphenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2-methylphenoxy]-2-methylpropanoate (CID 145439864) is ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2-methylphenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2-methylphenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2-methylphenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(CC[C@H]2CN(Cc3ccccc3)CC2C(=O)c2ccc(SC)cc2)cc1C.
What is the InChIKey of ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2-methylphenoxy]-2-methylpropanoate?
The InChIKey is ZIJVNAFGLUHQCH-MBCWZBCWSA-N. The full InChI is InChI=1S/C34H41NO4S/c1-6-38-33(37)34(3,4)39-31-19-13-25(20-24(31)2)12-14-28-22-35(21-26-10-8-7-9-11-26)23-30(28)32(36)27-15-17-29(40-5)18-16-27/h7-11,13,15-20,28,30H,6,12,14,21-23H2,1-5H3/t28-,30?/m0/s1.
What are the key properties of ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2-methylphenoxy]-2-methylpropanoate?
ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2-methylphenoxy]-2-methylpropanoate has a molecular weight of 559.77 g/mol, XLogP of 7.00, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2-methylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 145439864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).