(2R,3R,4S,5R)-5-ethyl-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfanylpyrrolidine-3-carboxylic acid

C31H31NO4S2 — CID 16656376

IUPAC(2R,3R,4S,5R)-5-ethyl-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfanylpyrrolidine-3-carboxylic acid
SMILESCC[C@@H]1[C@@H](Sc2ccc3ccccc3c2)[C@@H](C(=O)O)[C@H](c2ccc(C)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H31NO4S2/c1-4-27-30(37-25-16-15-22-7-5-6-8-24(22)19-25)28(31(33)34)29(23-13-9-20(2)10-14-23)32(27)38(35,36)26-17-11-21(3)12-18-26/h5-19,27-30H,4H2,1-3H3,(H,33,34)/t27-,28+,29+,30-/m1/s1
InChIKeyQORZUASKQMEVOE-IBHPWDLASA-N
MW545.73 g/mol
LogP6.84
Rot. Bonds7

About (2R,3R,4S,5R)-5-ethyl-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfanylpyrrolidine-3-carboxylic acid

(2R,3R,4S,5R)-5-ethyl-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfanylpyrrolidine-3-carboxylic acid (PubChem CID 16656376) has the molecular formula C31H31NO4S2 and a molecular weight of 545.73 g/mol. Its IUPAC name is (2R,3R,4S,5R)-5-ethyl-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfanylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S,5R)-5-ethyl-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfanylpyrrolidine-3-carboxylic acid
PubChem CID16656376
Molecular FormulaC31H31NO4S2
Molecular Weight545.73 g/mol
Exact Mass545.17
IUPAC Name(2R,3R,4S,5R)-5-ethyl-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfanylpyrrolidine-3-carboxylic acid
SMILESCC[C@@H]1[C@@H](Sc2ccc3ccccc3c2)[C@@H](C(=O)O)[C@H](c2ccc(C)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H31NO4S2/c1-4-27-30(37-25-16-15-22-7-5-6-8-24(22)19-25)28(31(33)34)29(23-13-9-20(2)10-14-23)32(27)38(35,36)26-17-11-21(3)12-18-26/h5-19,27-30H,4H2,1-3H3,(H,33,34)/t27-,28+,29+,30-/m1/s1
InChIKeyQORZUASKQMEVOE-IBHPWDLASA-N
XLogP6.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.73
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R,4S,5R)-2-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-pentylpyrrolidine-3-carboxylic acid
CID 16656333
(2R,3S,4S,5R)-2-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-pentylpyrrolidine-3-carboxylic acid
CID 155529933
(2R,3S,4R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-3-carboxylic acid
CID 59234815
(2R,3R,4S,5R)-5-methyl-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-3-carboxylic acid
CID 16656255
(2R,3R,4S,5R)-5-butyl-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid
CID 58360879
[3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 134883970
2-[(2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanol
CID 102091018
(2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine
CID 10950521
ethyl (E)-2-[(2S,3R)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-3-phenylprop-2-enoate
CID 177447242
1-[1-(benzenesulfonyl)-3-naphthalen-2-ylaziridin-2-yl]nonan-1-one
CID 85172515
(2S,3S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 24764030
trimethyl-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]silane
CID 15500792

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-5-ethyl-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfanylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S,5R)-5-ethyl-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfanylpyrrolidine-3-carboxylic acid (CID 16656376) is (2R,3R,4S,5R)-5-ethyl-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfanylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S,5R)-5-ethyl-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfanylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S,5R)-5-ethyl-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfanylpyrrolidine-3-carboxylic acid is CC[C@@H]1[C@@H](Sc2ccc3ccccc3c2)[C@@H](C(=O)O)[C@H](c2ccc(C)cc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R,3R,4S,5R)-5-ethyl-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfanylpyrrolidine-3-carboxylic acid?
The InChIKey is QORZUASKQMEVOE-IBHPWDLASA-N. The full InChI is InChI=1S/C31H31NO4S2/c1-4-27-30(37-25-16-15-22-7-5-6-8-24(22)19-25)28(31(33)34)29(23-13-9-20(2)10-14-23)32(27)38(35,36)26-17-11-21(3)12-18-26/h5-19,27-30H,4H2,1-3H3,(H,33,34)/t27-,28+,29+,30-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-5-ethyl-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfanylpyrrolidine-3-carboxylic acid?
(2R,3R,4S,5R)-5-ethyl-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfanylpyrrolidine-3-carboxylic acid has a molecular weight of 545.73 g/mol, XLogP of 6.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-5-ethyl-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfanylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 16656376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).