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

C37H43N3O8S2 — CID 46888514

IUPAC4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl (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)OCC#CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C37H43N3O8S2/c1-27(2)15-13-16-28(3)17-14-18-29(4)23-26-49-33-22-10-9-21-32(33)34(41)38-30(5)37(42)47-25-12-11-24-46-35-36(40(43)48-39-35)50(44,45)31-19-7-6-8-20-31/h6-10,15,17,19-23,30H,13-14,16,18,24-26H2,1-5H3,(H,38,41)/b28-17+,29-23+/t30-/m0/s1
InChIKeyKMUMKXDYUNUHJP-QNKOPLAASA-N
MW721.90 g/mol
LogP6.40
Rot. Bonds17

About 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl (2S)-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]but-2-ynyl (2S)-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate (PubChem CID 46888514) has the molecular formula C37H43N3O8S2 and a molecular weight of 721.90 g/mol. Its IUPAC name is 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl (2S)-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]but-2-ynyl (2S)-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate
PubChem CID46888514
Molecular FormulaC37H43N3O8S2
Molecular Weight721.90 g/mol
Exact Mass721.25
IUPAC Name4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl (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)OCC#CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C37H43N3O8S2/c1-27(2)15-13-16-28(3)17-14-18-29(4)23-26-49-33-22-10-9-21-32(33)34(41)38-30(5)37(42)47-25-12-11-24-46-35-36(40(43)48-39-35)50(44,45)31-19-7-6-8-20-31/h6-10,15,17,19-23,30H,13-14,16,18,24-26H2,1-5H3,(H,38,41)/b28-17+,29-23+/t30-/m0/s1
InChIKeyKMUMKXDYUNUHJP-QNKOPLAASA-N
XLogP6.40
TPSA151.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.90
LogP ≤ 56.40
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl (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 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl (2S)-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]but-2-ynyl (2S)-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate (CID 46888514) is 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl (2S)-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]but-2-ynyl (2S)-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]but-2-ynyl (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)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)-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate?
The InChIKey is KMUMKXDYUNUHJP-QNKOPLAASA-N. The full InChI is InChI=1S/C37H43N3O8S2/c1-27(2)15-13-16-28(3)17-14-18-29(4)23-26-49-33-22-10-9-21-32(33)34(41)38-30(5)37(42)47-25-12-11-24-46-35-36(40(43)48-39-35)50(44,45)31-19-7-6-8-20-31/h6-10,15,17,19-23,30H,13-14,16,18,24-26H2,1-5H3,(H,38,41)/b28-17+,29-23+/t30-/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)-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]but-2-ynyl (2S)-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate has a molecular weight of 721.90 g/mol, XLogP of 6.40, 17 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]but-2-ynyl (2S)-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate is sourced from PubChem (CID 46888514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).