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

C37H47N3O9S2 — CID 46845837

IUPAC2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl (2S)-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](C)C(=O)OCCOCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C37H47N3O9S2/c1-27(2)13-11-14-28(3)15-12-16-29(4)21-26-50-33-20-10-9-19-32(33)34(41)38-30(5)37(42)48-25-23-46-22-24-47-35-36(40(43)49-39-35)51(44,45)31-17-7-6-8-18-31/h6-10,13,15,17-21,30H,11-12,14,16,22-26H2,1-5H3,(H,38,41)/b28-15+,29-21+/t30-/m0/s1
InChIKeyJLKUKOUXEVPGQG-MYEUQPDOSA-N
MW741.93 g/mol
LogP6.41
Rot. Bonds21

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

2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl (2S)-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate (PubChem CID 46845837) has the molecular formula C37H47N3O9S2 and a molecular weight of 741.93 g/mol. Its IUPAC name is 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl (2S)-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate.

Molecular Properties

Compound Name2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl (2S)-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate
PubChem CID46845837
Molecular FormulaC37H47N3O9S2
Molecular Weight741.93 g/mol
Exact Mass741.28
IUPAC Name2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl (2S)-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](C)C(=O)OCCOCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C37H47N3O9S2/c1-27(2)13-11-14-28(3)15-12-16-29(4)21-26-50-33-20-10-9-19-32(33)34(41)38-30(5)37(42)48-25-23-46-22-24-47-35-36(40(43)49-39-35)51(44,45)31-17-7-6-8-18-31/h6-10,13,15,17-21,30H,11-12,14,16,22-26H2,1-5H3,(H,38,41)/b28-15+,29-21+/t30-/m0/s1
InChIKeyJLKUKOUXEVPGQG-MYEUQPDOSA-N
XLogP6.41
TPSA160.97 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.93
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl (2S)-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 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl (2S)-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate?
The IUPAC name of 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl (2S)-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate (CID 46845837) is 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl (2S)-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate.
What is the SMILES notation for 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl (2S)-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate?
The canonical SMILES for 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl (2S)-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](C)C(=O)OCCOCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl (2S)-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate?
The InChIKey is JLKUKOUXEVPGQG-MYEUQPDOSA-N. The full InChI is InChI=1S/C37H47N3O9S2/c1-27(2)13-11-14-28(3)15-12-16-29(4)21-26-50-33-20-10-9-19-32(33)34(41)38-30(5)37(42)48-25-23-46-22-24-47-35-36(40(43)49-39-35)51(44,45)31-17-7-6-8-18-31/h6-10,13,15,17-21,30H,11-12,14,16,22-26H2,1-5H3,(H,38,41)/b28-15+,29-21+/t30-/m0/s1.
What are the key properties of 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl (2S)-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate?
2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl (2S)-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate has a molecular weight of 741.93 g/mol, XLogP of 6.41, 21 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl (2S)-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate is sourced from PubChem (CID 46845837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).