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

C27H34BrNO4S2 — CID 58361030

IUPAC(2R,3R,4S,5R)-2-(4-bromophenyl)-5-hexyl-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid
SMILESC=CCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Br)cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CCCCCC
InChIInChI=1S/C27H34BrNO4S2/c1-4-6-7-8-9-23-26(34-18-5-2)24(27(30)31)25(20-12-14-21(28)15-13-20)29(23)35(32,33)22-16-10-19(3)11-17-22/h5,10-17,23-26H,2,4,6-9,18H2,1,3H3,(H,30,31)/t23-,24+,25+,26-/m1/s1
InChIKeyZUPBHRPCNGTKAJ-KEVKATSASA-N
MW580.61 g/mol
LogP6.83
Rot. Bonds12

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

(2R,3R,4S,5R)-2-(4-bromophenyl)-5-hexyl-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid (PubChem CID 58361030) has the molecular formula C27H34BrNO4S2 and a molecular weight of 580.61 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-bromophenyl)-5-hexyl-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(4-bromophenyl)-5-hexyl-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid
PubChem CID58361030
Molecular FormulaC27H34BrNO4S2
Molecular Weight580.61 g/mol
Exact Mass579.11
IUPAC Name(2R,3R,4S,5R)-2-(4-bromophenyl)-5-hexyl-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid
SMILESC=CCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Br)cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CCCCCC
InChIInChI=1S/C27H34BrNO4S2/c1-4-6-7-8-9-23-26(34-18-5-2)24(27(30)31)25(20-12-14-21(28)15-13-20)29(23)35(32,33)22-16-10-19(3)11-17-22/h5,10-17,23-26H,2,4,6-9,18H2,1,3H3,(H,30,31)/t23-,24+,25+,26-/m1/s1
InChIKeyZUPBHRPCNGTKAJ-KEVKATSASA-N
XLogP6.83
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.61
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4-bromophenyl)-5-hexyl-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S,5R)-2-(4-bromophenyl)-5-hexyl-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid (CID 58361030) is (2R,3R,4S,5R)-2-(4-bromophenyl)-5-hexyl-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S,5R)-2-(4-bromophenyl)-5-hexyl-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S,5R)-2-(4-bromophenyl)-5-hexyl-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid is C=CCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Br)cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CCCCCC.
What is the InChIKey of (2R,3R,4S,5R)-2-(4-bromophenyl)-5-hexyl-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid?
The InChIKey is ZUPBHRPCNGTKAJ-KEVKATSASA-N. The full InChI is InChI=1S/C27H34BrNO4S2/c1-4-6-7-8-9-23-26(34-18-5-2)24(27(30)31)25(20-12-14-21(28)15-13-20)29(23)35(32,33)22-16-10-19(3)11-17-22/h5,10-17,23-26H,2,4,6-9,18H2,1,3H3,(H,30,31)/t23-,24+,25+,26-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(4-bromophenyl)-5-hexyl-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid?
(2R,3R,4S,5R)-2-(4-bromophenyl)-5-hexyl-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid has a molecular weight of 580.61 g/mol, XLogP of 6.83, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(4-bromophenyl)-5-hexyl-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58361030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).