4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl (2S)-1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]pyrrolidine-2-carboxylate

C39H45N3O8S2 — CID 46845838

IUPAC4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl (2S)-1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]pyrrolidine-2-carboxylate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)N1CCC[C@H]1C(=O)OCC#CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C39H45N3O8S2/c1-29(2)15-12-16-30(3)17-13-18-31(4)24-28-51-35-23-9-8-21-33(35)37(43)41-25-14-22-34(41)39(44)49-27-11-10-26-48-36-38(42(45)50-40-36)52(46,47)32-19-6-5-7-20-32/h5-9,15,17,19-21,23-24,34H,12-14,16,18,22,25-28H2,1-4H3/b30-17+,31-24+/t34-/m0/s1
InChIKeyNJNRIENLQRRMHI-JGFHVXTRSA-N
MW747.94 g/mol
LogP6.88
Rot. Bonds16

About 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl (2S)-1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]pyrrolidine-2-carboxylate

4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl (2S)-1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]pyrrolidine-2-carboxylate (PubChem CID 46845838) has the molecular formula C39H45N3O8S2 and a molecular weight of 747.94 g/mol. Its IUPAC name is 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl (2S)-1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl (2S)-1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]pyrrolidine-2-carboxylate
PubChem CID46845838
Molecular FormulaC39H45N3O8S2
Molecular Weight747.94 g/mol
Exact Mass747.26
IUPAC Name4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl (2S)-1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]pyrrolidine-2-carboxylate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)N1CCC[C@H]1C(=O)OCC#CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C39H45N3O8S2/c1-29(2)15-12-16-30(3)17-13-18-31(4)24-28-51-35-23-9-8-21-33(35)37(43)41-25-14-22-34(41)39(44)49-27-11-10-26-48-36-38(42(45)50-40-36)52(46,47)32-19-6-5-7-20-32/h5-9,15,17,19-21,23-24,34H,12-14,16,18,22,25-28H2,1-4H3/b30-17+,31-24+/t34-/m0/s1
InChIKeyNJNRIENLQRRMHI-JGFHVXTRSA-N
XLogP6.88
TPSA142.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.94
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl (2S)-1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]pyrrolidine-2-carboxylate?
The IUPAC name of 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl (2S)-1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]pyrrolidine-2-carboxylate (CID 46845838) is 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl (2S)-1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl (2S)-1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl (2S)-1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]pyrrolidine-2-carboxylate is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)N1CCC[C@H]1C(=O)OCC#CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl (2S)-1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]pyrrolidine-2-carboxylate?
The InChIKey is NJNRIENLQRRMHI-JGFHVXTRSA-N. The full InChI is InChI=1S/C39H45N3O8S2/c1-29(2)15-12-16-30(3)17-13-18-31(4)24-28-51-35-23-9-8-21-33(35)37(43)41-25-14-22-34(41)39(44)49-27-11-10-26-48-36-38(42(45)50-40-36)52(46,47)32-19-6-5-7-20-32/h5-9,15,17,19-21,23-24,34H,12-14,16,18,22,25-28H2,1-4H3/b30-17+,31-24+/t34-/m0/s1.
What are the key properties of 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl (2S)-1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]pyrrolidine-2-carboxylate?
4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl (2S)-1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]pyrrolidine-2-carboxylate has a molecular weight of 747.94 g/mol, XLogP of 6.88, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl (2S)-1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 46845838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).