ethyl 2-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate

C33H37NO5S — CID 139339457

IUPACethyl 2-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc([C@H]2CN(C(=O)c3ccccc3)C[C@@H]2C(=O)c2ccc(SC)cc2)cc1C
InChIInChI=1S/C33H37NO5S/c1-7-38-32(37)33(4,5)39-30-21(2)17-25(18-22(30)3)27-19-34(31(36)24-11-9-8-10-12-24)20-28(27)29(35)23-13-15-26(40-6)16-14-23/h8-18,27-28H,7,19-20H2,1-6H3/t27-,28+/m1/s1
InChIKeyDZKYXVAUDKKYQK-IZLXSDGUSA-N
MW559.73 g/mol
LogP6.48
Rot. Bonds9

About ethyl 2-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate

ethyl 2-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate (PubChem CID 139339457) has the molecular formula C33H37NO5S and a molecular weight of 559.73 g/mol. Its IUPAC name is ethyl 2-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate
PubChem CID139339457
Molecular FormulaC33H37NO5S
Molecular Weight559.73 g/mol
Exact Mass559.24
IUPAC Nameethyl 2-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc([C@H]2CN(C(=O)c3ccccc3)C[C@@H]2C(=O)c2ccc(SC)cc2)cc1C
InChIInChI=1S/C33H37NO5S/c1-7-38-32(37)33(4,5)39-30-21(2)17-25(18-22(30)3)27-19-34(31(36)24-11-9-8-10-12-24)20-28(27)29(35)23-13-15-26(40-6)16-14-23/h8-18,27-28H,7,19-20H2,1-6H3/t27-,28+/m1/s1
InChIKeyDZKYXVAUDKKYQK-IZLXSDGUSA-N
XLogP6.48
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.73
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate (CID 139339457) is ethyl 2-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1c(C)cc([C@H]2CN(C(=O)c3ccccc3)C[C@@H]2C(=O)c2ccc(SC)cc2)cc1C.
What is the InChIKey of ethyl 2-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The InChIKey is DZKYXVAUDKKYQK-IZLXSDGUSA-N. The full InChI is InChI=1S/C33H37NO5S/c1-7-38-32(37)33(4,5)39-30-21(2)17-25(18-22(30)3)27-19-34(31(36)24-11-9-8-10-12-24)20-28(27)29(35)23-13-15-26(40-6)16-14-23/h8-18,27-28H,7,19-20H2,1-6H3/t27-,28+/m1/s1.
What are the key properties of ethyl 2-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate?
ethyl 2-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate has a molecular weight of 559.73 g/mol, XLogP of 6.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 139339457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).