ethyl 2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoate

C29H39NO6S2 — CID 139339036

IUPACethyl 2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc(CC[C@H]2CN(S(C)(=O)=O)C[C@@H]2C(=O)c2ccc(SC)cc2)cc1C
InChIInChI=1S/C29H39NO6S2/c1-8-35-28(32)29(4,5)36-27-19(2)15-21(16-20(27)3)9-10-23-17-30(38(7,33)34)18-25(23)26(31)22-11-13-24(37-6)14-12-22/h11-16,23,25H,8-10,17-18H2,1-7H3/t23-,25-/m0/s1
InChIKeyKQGDRMARPCWDCA-ZCYQVOJMSA-N
MW561.77 g/mol
LogP5.07
Rot. Bonds11

About ethyl 2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoate

ethyl 2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoate (PubChem CID 139339036) has the molecular formula C29H39NO6S2 and a molecular weight of 561.77 g/mol. Its IUPAC name is ethyl 2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoate
PubChem CID139339036
Molecular FormulaC29H39NO6S2
Molecular Weight561.77 g/mol
Exact Mass561.22
IUPAC Nameethyl 2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc(CC[C@H]2CN(S(C)(=O)=O)C[C@@H]2C(=O)c2ccc(SC)cc2)cc1C
InChIInChI=1S/C29H39NO6S2/c1-8-35-28(32)29(4,5)36-27-19(2)15-21(16-20(27)3)9-10-23-17-30(38(7,33)34)18-25(23)26(31)22-11-13-24(37-6)14-12-22/h11-16,23,25H,8-10,17-18H2,1-7H3/t23-,25-/m0/s1
InChIKeyKQGDRMARPCWDCA-ZCYQVOJMSA-N
XLogP5.07
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.77
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoate (CID 139339036) is ethyl 2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1c(C)cc(CC[C@H]2CN(S(C)(=O)=O)C[C@@H]2C(=O)c2ccc(SC)cc2)cc1C.
What is the InChIKey of ethyl 2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoate?
The InChIKey is KQGDRMARPCWDCA-ZCYQVOJMSA-N. The full InChI is InChI=1S/C29H39NO6S2/c1-8-35-28(32)29(4,5)36-27-19(2)15-21(16-20(27)3)9-10-23-17-30(38(7,33)34)18-25(23)26(31)22-11-13-24(37-6)14-12-22/h11-16,23,25H,8-10,17-18H2,1-7H3/t23-,25-/m0/s1.
What are the key properties of ethyl 2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoate?
ethyl 2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoate has a molecular weight of 561.77 g/mol, XLogP of 5.07, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 139339036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).