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

C37H47N3O8S2 — CID 46888506

IUPAC4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butyl (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)OCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C37H47N3O8S2/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,11-14,16,18,24-26H2,1-5H3,(H,38,41)/b28-17+,29-23+/t30-/m0/s1
InChIKeyBGQCBRSBPIZVMD-QNKOPLAASA-N
MW725.93 g/mol
LogP7.17
Rot. Bonds20

About 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butyl (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]butyl (2S)-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate (PubChem CID 46888506) has the molecular formula C37H47N3O8S2 and a molecular weight of 725.93 g/mol. Its IUPAC name is 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butyl (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]butyl (2S)-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate
PubChem CID46888506
Molecular FormulaC37H47N3O8S2
Molecular Weight725.93 g/mol
Exact Mass725.28
IUPAC Name4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butyl (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)OCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C37H47N3O8S2/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,11-14,16,18,24-26H2,1-5H3,(H,38,41)/b28-17+,29-23+/t30-/m0/s1
InChIKeyBGQCBRSBPIZVMD-QNKOPLAASA-N
XLogP7.17
TPSA151.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.93
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

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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]butyl (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]butyl (2S)-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate (CID 46888506) is 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butyl (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]butyl (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]butyl (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)OCCCCOc1no[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]butyl (2S)-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate?
The InChIKey is BGQCBRSBPIZVMD-QNKOPLAASA-N. The full InChI is InChI=1S/C37H47N3O8S2/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,11-14,16,18,24-26H2,1-5H3,(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]butyl (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]butyl (2S)-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate has a molecular weight of 725.93 g/mol, XLogP of 7.17, 20 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]butyl (2S)-2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]propanoate is sourced from PubChem (CID 46888506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).