methyl 4-[5-[[3-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butoxy]-3-oxopropyl]carbamoyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate

C34H33N3O16S — CID 70694796

IUPACmethyl 4-[5-[[3-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butoxy]-3-oxopropyl]carbamoyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(OC)c2c(c1-c1c(C(=O)NCCC(=O)OCCCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc(OC)c3c1OCO3)OCO2
InChIInChI=1S/C34H33N3O16S/c1-44-22-15-20(25(29-27(22)49-17-51-29)26-21(34(40)46-3)16-23(45-2)28-30(26)52-18-50-28)31(39)35-12-11-24(38)47-13-7-8-14-48-32-33(37(41)53-36-32)54(42,43)19-9-5-4-6-10-19/h4-6,9-10,15-16H,7-8,11-14,17-18H2,1-3H3,(H,35,39)
InChIKeyPXKUVXJVIUPDCC-UHFFFAOYSA-N
MW771.71 g/mol
LogP2.59
Rot. Bonds16

About methyl 4-[5-[[3-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butoxy]-3-oxopropyl]carbamoyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate

methyl 4-[5-[[3-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butoxy]-3-oxopropyl]carbamoyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate (PubChem CID 70694796) has the molecular formula C34H33N3O16S and a molecular weight of 771.71 g/mol. Its IUPAC name is methyl 4-[5-[[3-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butoxy]-3-oxopropyl]carbamoyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[[3-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butoxy]-3-oxopropyl]carbamoyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate
PubChem CID70694796
Molecular FormulaC34H33N3O16S
Molecular Weight771.71 g/mol
Exact Mass771.16
IUPAC Namemethyl 4-[5-[[3-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butoxy]-3-oxopropyl]carbamoyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(OC)c2c(c1-c1c(C(=O)NCCC(=O)OCCCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc(OC)c3c1OCO3)OCO2
InChIInChI=1S/C34H33N3O16S/c1-44-22-15-20(25(29-27(22)49-17-51-29)26-21(34(40)46-3)16-23(45-2)28-30(26)52-18-50-28)31(39)35-12-11-24(38)47-13-7-8-14-48-32-33(37(41)53-36-32)54(42,43)19-9-5-4-6-10-19/h4-6,9-10,15-16H,7-8,11-14,17-18H2,1-3H3,(H,35,39)
InChIKeyPXKUVXJVIUPDCC-UHFFFAOYSA-N
XLogP2.59
TPSA233.42 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.71
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze methyl 4-[5-[[3-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butoxy]-3-oxopropyl]carbamoyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[3-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butoxy]-3-oxopropyl]carbamoyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 4-[5-[[3-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butoxy]-3-oxopropyl]carbamoyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate (CID 70694796) is methyl 4-[5-[[3-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butoxy]-3-oxopropyl]carbamoyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 4-[5-[[3-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butoxy]-3-oxopropyl]carbamoyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 4-[5-[[3-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butoxy]-3-oxopropyl]carbamoyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)NCCC(=O)OCCCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc(OC)c3c1OCO3)OCO2.
What is the InChIKey of methyl 4-[5-[[3-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butoxy]-3-oxopropyl]carbamoyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate?
The InChIKey is PXKUVXJVIUPDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O16S/c1-44-22-15-20(25(29-27(22)49-17-51-29)26-21(34(40)46-3)16-23(45-2)28-30(26)52-18-50-28)31(39)35-12-11-24(38)47-13-7-8-14-48-32-33(37(41)53-36-32)54(42,43)19-9-5-4-6-10-19/h4-6,9-10,15-16H,7-8,11-14,17-18H2,1-3H3,(H,35,39).
What are the key properties of methyl 4-[5-[[3-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butoxy]-3-oxopropyl]carbamoyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate?
methyl 4-[5-[[3-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butoxy]-3-oxopropyl]carbamoyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate has a molecular weight of 771.71 g/mol, XLogP of 2.59, 16 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[3-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butoxy]-3-oxopropyl]carbamoyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 70694796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).