[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 4-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethylamino]-4-oxobutanoate

C32H40N4O10S — CID 46940993

IUPAC[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 4-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethylamino]-4-oxobutanoate
SMILESCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OC(=O)CCC(=O)NCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H40N4O10S/c1-23(2)11-7-4-5-10-14-28(37)34-22-24-15-16-26(27(21-24)43-3)45-30(39)18-17-29(38)33-19-20-44-31-32(36(40)46-35-31)47(41,42)25-12-8-6-9-13-25/h6-9,11-13,15-16,21,23H,4-5,10,14,17-20,22H2,1-3H3,(H,33,38)(H,34,37)/b11-7+
InChIKeyIKVZMEDNLADZEY-YRNVUSSQSA-N
MW672.76 g/mol
LogP3.42
Rot. Bonds19

About [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 4-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethylamino]-4-oxobutanoate

[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 4-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethylamino]-4-oxobutanoate (PubChem CID 46940993) has the molecular formula C32H40N4O10S and a molecular weight of 672.76 g/mol. Its IUPAC name is [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 4-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Name[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 4-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethylamino]-4-oxobutanoate
PubChem CID46940993
Molecular FormulaC32H40N4O10S
Molecular Weight672.76 g/mol
Exact Mass672.25
IUPAC Name[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 4-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethylamino]-4-oxobutanoate
SMILESCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OC(=O)CCC(=O)NCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H40N4O10S/c1-23(2)11-7-4-5-10-14-28(37)34-22-24-15-16-26(27(21-24)43-3)45-30(39)18-17-29(38)33-19-20-44-31-32(36(40)46-35-31)47(41,42)25-12-8-6-9-13-25/h6-9,11-13,15-16,21,23H,4-5,10,14,17-20,22H2,1-3H3,(H,33,38)(H,34,37)/b11-7+
InChIKeyIKVZMEDNLADZEY-YRNVUSSQSA-N
XLogP3.42
TPSA190.07 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.76
LogP ≤ 53.42
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 4-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethylamino]-4-oxobutanoate?
The IUPAC name of [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 4-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethylamino]-4-oxobutanoate (CID 46940993) is [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 4-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethylamino]-4-oxobutanoate.
What is the SMILES notation for [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 4-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethylamino]-4-oxobutanoate?
The canonical SMILES for [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 4-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethylamino]-4-oxobutanoate is COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OC(=O)CCC(=O)NCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1.
What is the InChIKey of [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 4-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethylamino]-4-oxobutanoate?
The InChIKey is IKVZMEDNLADZEY-YRNVUSSQSA-N. The full InChI is InChI=1S/C32H40N4O10S/c1-23(2)11-7-4-5-10-14-28(37)34-22-24-15-16-26(27(21-24)43-3)45-30(39)18-17-29(38)33-19-20-44-31-32(36(40)46-35-31)47(41,42)25-12-8-6-9-13-25/h6-9,11-13,15-16,21,23H,4-5,10,14,17-20,22H2,1-3H3,(H,33,38)(H,34,37)/b11-7+.
What are the key properties of [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 4-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethylamino]-4-oxobutanoate?
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 4-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethylamino]-4-oxobutanoate has a molecular weight of 672.76 g/mol, XLogP of 3.42, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 4-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethylamino]-4-oxobutanoate is sourced from PubChem (CID 46940993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).