methyl (2R)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propanoate

C30H31NO6S2 — CID 142200032

IUPACmethyl (2R)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C30H31NO6S2/c1-30(2,39(5,35)36)24-18-23-10-7-15-31-28(23)26(19-24)22-9-6-8-20(16-22)17-27(29(32)37-3)21-11-13-25(14-12-21)38(4,33)34/h6-16,18-19,27H,17H2,1-5H3/t27-/m1/s1
InChIKeyFAZVMRNVFBEVHY-HHHXNRCGSA-N
MW565.71 g/mol
LogP5.08
Rot. Bonds8

About methyl (2R)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propanoate

methyl (2R)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propanoate (PubChem CID 142200032) has the molecular formula C30H31NO6S2 and a molecular weight of 565.71 g/mol. Its IUPAC name is methyl (2R)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propanoate
PubChem CID142200032
Molecular FormulaC30H31NO6S2
Molecular Weight565.71 g/mol
Exact Mass565.16
IUPAC Namemethyl (2R)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C30H31NO6S2/c1-30(2,39(5,35)36)24-18-23-10-7-15-31-28(23)26(19-24)22-9-6-8-20(16-22)17-27(29(32)37-3)21-11-13-25(14-12-21)38(4,33)34/h6-16,18-19,27H,17H2,1-5H3/t27-/m1/s1
InChIKeyFAZVMRNVFBEVHY-HHHXNRCGSA-N
XLogP5.08
TPSA107.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2R)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propanoate 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 methyl (2R)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propanoate?
The IUPAC name of methyl (2R)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propanoate (CID 142200032) is methyl (2R)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propanoate.
What is the SMILES notation for methyl (2R)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propanoate?
The canonical SMILES for methyl (2R)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propanoate is COC(=O)[C@H](Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl (2R)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propanoate?
The InChIKey is FAZVMRNVFBEVHY-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H31NO6S2/c1-30(2,39(5,35)36)24-18-23-10-7-15-31-28(23)26(19-24)22-9-6-8-20(16-22)17-27(29(32)37-3)21-11-13-25(14-12-21)38(4,33)34/h6-16,18-19,27H,17H2,1-5H3/t27-/m1/s1.
What are the key properties of methyl (2R)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propanoate?
methyl (2R)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propanoate has a molecular weight of 565.71 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propanoate is sourced from PubChem (CID 142200032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).