(2R,3R,4S,5R)-2-(4-bromophenyl)-5-ethyl-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid

C26H34BrNO4S2 — CID 44625945

IUPAC(2R,3R,4S,5R)-2-(4-bromophenyl)-5-ethyl-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCCCCCCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Br)cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CC
InChIInChI=1S/C26H34BrNO4S2/c1-4-6-7-8-17-33-25-22(5-2)28(34(31,32)21-15-9-18(3)10-16-21)24(23(25)26(29)30)19-11-13-20(27)14-12-19/h9-16,22-25H,4-8,17H2,1-3H3,(H,29,30)/t22-,23+,24+,25-/m1/s1
InChIKeyNISFVJNQPLQVTP-WSOYEBOPSA-N
MW568.60 g/mol
LogP6.66
Rot. Bonds11

About (2R,3R,4S,5R)-2-(4-bromophenyl)-5-ethyl-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid

(2R,3R,4S,5R)-2-(4-bromophenyl)-5-ethyl-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 44625945) has the molecular formula C26H34BrNO4S2 and a molecular weight of 568.60 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-bromophenyl)-5-ethyl-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(4-bromophenyl)-5-ethyl-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID44625945
Molecular FormulaC26H34BrNO4S2
Molecular Weight568.60 g/mol
Exact Mass567.11
IUPAC Name(2R,3R,4S,5R)-2-(4-bromophenyl)-5-ethyl-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCCCCCCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Br)cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CC
InChIInChI=1S/C26H34BrNO4S2/c1-4-6-7-8-17-33-25-22(5-2)28(34(31,32)21-15-9-18(3)10-16-21)24(23(25)26(29)30)19-11-13-20(27)14-12-19/h9-16,22-25H,4-8,17H2,1-3H3,(H,29,30)/t22-,23+,24+,25-/m1/s1
InChIKeyNISFVJNQPLQVTP-WSOYEBOPSA-N
XLogP6.66
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.60
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4-bromophenyl)-5-ethyl-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S,5R)-2-(4-bromophenyl)-5-ethyl-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid (CID 44625945) is (2R,3R,4S,5R)-2-(4-bromophenyl)-5-ethyl-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S,5R)-2-(4-bromophenyl)-5-ethyl-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S,5R)-2-(4-bromophenyl)-5-ethyl-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid is CCCCCCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Br)cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CC.
What is the InChIKey of (2R,3R,4S,5R)-2-(4-bromophenyl)-5-ethyl-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is NISFVJNQPLQVTP-WSOYEBOPSA-N. The full InChI is InChI=1S/C26H34BrNO4S2/c1-4-6-7-8-17-33-25-22(5-2)28(34(31,32)21-15-9-18(3)10-16-21)24(23(25)26(29)30)19-11-13-20(27)14-12-19/h9-16,22-25H,4-8,17H2,1-3H3,(H,29,30)/t22-,23+,24+,25-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(4-bromophenyl)-5-ethyl-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
(2R,3R,4S,5R)-2-(4-bromophenyl)-5-ethyl-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 568.60 g/mol, XLogP of 6.66, 11 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-ethyl-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 44625945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).