(2R,3R,4S,5R)-5-(cyclopentylmethyl)-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid

C27H32FNO4S2 — CID 58360982

IUPAC(2R,3R,4S,5R)-5-(cyclopentylmethyl)-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid
SMILESC=CCS[C@H]1[C@@H](C(=O)O)[C@H](c2cccc(F)c2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CC1CCCC1
InChIInChI=1S/C27H32FNO4S2/c1-3-15-34-26-23(16-19-7-4-5-8-19)29(35(32,33)22-13-11-18(2)12-14-22)25(24(26)27(30)31)20-9-6-10-21(28)17-20/h3,6,9-14,17,19,23-26H,1,4-5,7-8,15-16H2,2H3,(H,30,31)/t23-,24+,25+,26-/m1/s1
InChIKeySKUQHMZFQJLISF-KEVKATSASA-N
MW517.69 g/mol
LogP5.82
Rot. Bonds9

About (2R,3R,4S,5R)-5-(cyclopentylmethyl)-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid

(2R,3R,4S,5R)-5-(cyclopentylmethyl)-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid (PubChem CID 58360982) has the molecular formula C27H32FNO4S2 and a molecular weight of 517.69 g/mol. Its IUPAC name is (2R,3R,4S,5R)-5-(cyclopentylmethyl)-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S,5R)-5-(cyclopentylmethyl)-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid
PubChem CID58360982
Molecular FormulaC27H32FNO4S2
Molecular Weight517.69 g/mol
Exact Mass517.18
IUPAC Name(2R,3R,4S,5R)-5-(cyclopentylmethyl)-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid
SMILESC=CCS[C@H]1[C@@H](C(=O)O)[C@H](c2cccc(F)c2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CC1CCCC1
InChIInChI=1S/C27H32FNO4S2/c1-3-15-34-26-23(16-19-7-4-5-8-19)29(35(32,33)22-13-11-18(2)12-14-22)25(24(26)27(30)31)20-9-6-10-21(28)17-20/h3,6,9-14,17,19,23-26H,1,4-5,7-8,15-16H2,2H3,(H,30,31)/t23-,24+,25+,26-/m1/s1
InChIKeySKUQHMZFQJLISF-KEVKATSASA-N
XLogP5.82
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.69
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,6S)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102714
(2S,5R)-5-(cyclopentylmethyl)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 44263587
(2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102603
rel-(2R,3R,4S,5R)-2-(4-Bromophenyl)-4-(hexylthio)-1-((4-methylphenyl)sulfonyl)-5-propyl-3-pyrrolidinecarboxylic acid
CID 25141083
(2R,3R,4S,5R)-2-(4-bromophenyl)-5-hexyl-4-(hexylthio)-1-tosylpyrrolidine-3-carboxylic acid
CID 25141084
(2R,3R,4S,5R)-2-(3-chlorophenyl)-5-(cyclopentylmethyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid
CID 44625875
(2R,3R,4S,5R)-2-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-5-(cyclopentylmethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid
CID 44625876
(2R,3R,4S,5R)-1-(benzenesulfonyl)-2-(4-chlorophenyl)-5-(cyclopentylmethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid
CID 44625877
(2R,3R,4S,5R)-2-(3,4-dichlorophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid
CID 44625878
(2R,3R,4S,5R)-2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-4-pentylsulfanyl-5-propylpyrrolidine-3-carboxylic acid
CID 44625944
(2R,3R,4S,5R)-2-(4-bromophenyl)-5-ethyl-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 44625945
(2R,3R,4S,5R)-2-(3,4-dichlorophenyl)-5-hexyl-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid
CID 58360885

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-5-(cyclopentylmethyl)-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S,5R)-5-(cyclopentylmethyl)-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid (CID 58360982) is (2R,3R,4S,5R)-5-(cyclopentylmethyl)-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S,5R)-5-(cyclopentylmethyl)-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S,5R)-5-(cyclopentylmethyl)-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid is C=CCS[C@H]1[C@@H](C(=O)O)[C@H](c2cccc(F)c2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CC1CCCC1.
What is the InChIKey of (2R,3R,4S,5R)-5-(cyclopentylmethyl)-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid?
The InChIKey is SKUQHMZFQJLISF-KEVKATSASA-N. The full InChI is InChI=1S/C27H32FNO4S2/c1-3-15-34-26-23(16-19-7-4-5-8-19)29(35(32,33)22-13-11-18(2)12-14-22)25(24(26)27(30)31)20-9-6-10-21(28)17-20/h3,6,9-14,17,19,23-26H,1,4-5,7-8,15-16H2,2H3,(H,30,31)/t23-,24+,25+,26-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-5-(cyclopentylmethyl)-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid?
(2R,3R,4S,5R)-5-(cyclopentylmethyl)-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid has a molecular weight of 517.69 g/mol, XLogP of 5.82, 9 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-(cyclopentylmethyl)-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58360982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).