4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl (2S)-3-phenyl-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate

C43H51N3O8S2 — CID 46888512

IUPAC4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl (2S)-3-phenyl-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C43H51N3O8S2/c1-31(2)16-14-17-32(3)18-15-19-33(4)27-29-55-39-25-13-12-24-37(39)40(47)44-38(30-35-20-8-6-9-21-35)43(48)53-34(5)26-28-52-41-42(46(49)54-45-41)56(50,51)36-22-10-7-11-23-36/h6-13,16,18,20-25,27,34,38H,14-15,17,19,26,28-30H2,1-5H3,(H,44,47)/b32-18+,33-27+/t34?,38-/m0/s1
InChIKeyGTCGAOOYDRVUDT-WQRDEWBOSA-N
MW802.03 g/mol
LogP8.39
Rot. Bonds21

About 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl (2S)-3-phenyl-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate

4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl (2S)-3-phenyl-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate (PubChem CID 46888512) has the molecular formula C43H51N3O8S2 and a molecular weight of 802.03 g/mol. Its IUPAC name is 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl (2S)-3-phenyl-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate.

Molecular Properties

Compound Name4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl (2S)-3-phenyl-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate
PubChem CID46888512
Molecular FormulaC43H51N3O8S2
Molecular Weight802.03 g/mol
Exact Mass801.31
IUPAC Name4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl (2S)-3-phenyl-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C43H51N3O8S2/c1-31(2)16-14-17-32(3)18-15-19-33(4)27-29-55-39-25-13-12-24-37(39)40(47)44-38(30-35-20-8-6-9-21-35)43(48)53-34(5)26-28-52-41-42(46(49)54-45-41)56(50,51)36-22-10-7-11-23-36/h6-13,16,18,20-25,27,34,38H,14-15,17,19,26,28-30H2,1-5H3,(H,44,47)/b32-18+,33-27+/t34?,38-/m0/s1
InChIKeyGTCGAOOYDRVUDT-WQRDEWBOSA-N
XLogP8.39
TPSA151.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.03
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl (2S)-3-phenyl-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate with MolForge

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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]butan-2-yl (2S)-3-phenyl-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate?
The IUPAC name of 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl (2S)-3-phenyl-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate (CID 46888512) is 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl (2S)-3-phenyl-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate.
What is the SMILES notation for 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl (2S)-3-phenyl-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate?
The canonical SMILES for 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl (2S)-3-phenyl-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)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]butan-2-yl (2S)-3-phenyl-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate?
The InChIKey is GTCGAOOYDRVUDT-WQRDEWBOSA-N. The full InChI is InChI=1S/C43H51N3O8S2/c1-31(2)16-14-17-32(3)18-15-19-33(4)27-29-55-39-25-13-12-24-37(39)40(47)44-38(30-35-20-8-6-9-21-35)43(48)53-34(5)26-28-52-41-42(46(49)54-45-41)56(50,51)36-22-10-7-11-23-36/h6-13,16,18,20-25,27,34,38H,14-15,17,19,26,28-30H2,1-5H3,(H,44,47)/b32-18+,33-27+/t34?,38-/m0/s1.
What are the key properties of 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl (2S)-3-phenyl-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate?
4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl (2S)-3-phenyl-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate has a molecular weight of 802.03 g/mol, XLogP of 8.39, 21 rotatable bonds, 1 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]butan-2-yl (2S)-3-phenyl-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate is sourced from PubChem (CID 46888512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).