tert-butyl (2R,3R,4S,5R)-2-(4-bromophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylate

C31H44BrNO4S2 — CID 25141087

IUPACtert-butyl (2R,3R,4S,5R)-2-(4-bromophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylate
SMILESCCCCCCS[C@H]1[C@@H](C(=O)OC(C)(C)C)[C@H](c2ccc(Br)cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CCC
InChIInChI=1S/C31H44BrNO4S2/c1-7-9-10-11-21-38-29-26(12-8-2)33(39(35,36)25-19-13-22(3)14-20-25)28(23-15-17-24(32)18-16-23)27(29)30(34)37-31(4,5)6/h13-20,26-29H,7-12,21H2,1-6H3/t26-,27+,28+,29-/m1/s1
InChIKeyIZYUAJPEDNEPJE-GIFPIDKJSA-N
MW638.73 g/mol
LogP8.31
Rot. Bonds12

About tert-butyl (2R,3R,4S,5R)-2-(4-bromophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylate

tert-butyl (2R,3R,4S,5R)-2-(4-bromophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylate (PubChem CID 25141087) has the molecular formula C31H44BrNO4S2 and a molecular weight of 638.73 g/mol. Its IUPAC name is tert-butyl (2R,3R,4S,5R)-2-(4-bromophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R,4S,5R)-2-(4-bromophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylate
PubChem CID25141087
Molecular FormulaC31H44BrNO4S2
Molecular Weight638.73 g/mol
Exact Mass637.19
IUPAC Nametert-butyl (2R,3R,4S,5R)-2-(4-bromophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylate
SMILESCCCCCCS[C@H]1[C@@H](C(=O)OC(C)(C)C)[C@H](c2ccc(Br)cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CCC
InChIInChI=1S/C31H44BrNO4S2/c1-7-9-10-11-21-38-29-26(12-8-2)33(39(35,36)25-19-13-22(3)14-20-25)28(23-15-17-24(32)18-16-23)27(29)30(34)37-31(4,5)6/h13-20,26-29H,7-12,21H2,1-6H3/t26-,27+,28+,29-/m1/s1
InChIKeyIZYUAJPEDNEPJE-GIFPIDKJSA-N
XLogP8.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.73
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(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)-5-butyl-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-pentylsulfanylpyrrolidine-3-carboxylic acid
CID 58360964
(2R,3R,4S,5R)-2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanyl-5-propylpyrrolidine-3-carboxylic acid
CID 58360983
(2R,3R,4S,5R)-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-5-propylpyrrolidine-3-carboxylic acid
CID 58360994
(2R,3R,4S,5R)-2-(4-bromophenyl)-5-hexyl-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid
CID 58361030
(2R,3R,4S,5R)-5-(cyclopentylmethyl)-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid
CID 58361069
(2R,3R,4S,5R)-5-butyl-4-butylsulfanyl-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 89518488
tert-butyl (6S,6aS)-6-(4-fluorophenyl)-5-(4-methylphenyl)sulfonyl-4,6-dihydro-1H-thieno[3,4-c]pyrrole-6a-carboxylate
CID 72190327
tert-butyl (6S,6aR)-6-(4-fluorophenyl)-5-(4-methylphenyl)sulfonyl-4,6-dihydro-1H-thieno[3,4-c]pyrrole-6a-carboxylate
CID 154712455

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,4S,5R)-2-(4-bromophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (2R,3R,4S,5R)-2-(4-bromophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylate (CID 25141087) is tert-butyl (2R,3R,4S,5R)-2-(4-bromophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R,4S,5R)-2-(4-bromophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (2R,3R,4S,5R)-2-(4-bromophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylate is CCCCCCS[C@H]1[C@@H](C(=O)OC(C)(C)C)[C@H](c2ccc(Br)cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CCC.
What is the InChIKey of tert-butyl (2R,3R,4S,5R)-2-(4-bromophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylate?
The InChIKey is IZYUAJPEDNEPJE-GIFPIDKJSA-N. The full InChI is InChI=1S/C31H44BrNO4S2/c1-7-9-10-11-21-38-29-26(12-8-2)33(39(35,36)25-19-13-22(3)14-20-25)28(23-15-17-24(32)18-16-23)27(29)30(34)37-31(4,5)6/h13-20,26-29H,7-12,21H2,1-6H3/t26-,27+,28+,29-/m1/s1.
What are the key properties of tert-butyl (2R,3R,4S,5R)-2-(4-bromophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylate?
tert-butyl (2R,3R,4S,5R)-2-(4-bromophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylate has a molecular weight of 638.73 g/mol, XLogP of 8.31, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R,4S,5R)-2-(4-bromophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylate is sourced from PubChem (CID 25141087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).