5-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]pentyl 4-[(5S,9R,13R)-7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate

C32H48N4O6S — CID 122233305

IUPAC5-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]pentyl 4-[(5S,9R,13R)-7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
SMILESCCCCN1C[C@H]2CCCN3CCC[C@@H](C1CCCC(=O)OCCCCCOc1nonc1S(=O)(=O)c1ccccc1)[C@@H]23
InChIInChI=1S/C32H48N4O6S/c1-2-3-19-36-24-25-13-11-20-35-21-12-16-27(30(25)35)28(36)17-10-18-29(37)40-22-8-5-9-23-41-31-32(34-42-33-31)43(38,39)26-14-6-4-7-15-26/h4,6-7,14-15,25,27-28,30H,2-3,5,8-13,16-24H2,1H3/t25-,27+,28?,30-/m1/s1
InChIKeyPHIPNQORCIGGEA-VIXHIESUSA-N
MW616.83 g/mol
LogP5.14
Rot. Bonds16

About 5-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]pentyl 4-[(5S,9R,13R)-7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate

5-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]pentyl 4-[(5S,9R,13R)-7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate (PubChem CID 122233305) has the molecular formula C32H48N4O6S and a molecular weight of 616.83 g/mol. Its IUPAC name is 5-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]pentyl 4-[(5S,9R,13R)-7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate.

Molecular Properties

Compound Name5-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]pentyl 4-[(5S,9R,13R)-7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
PubChem CID122233305
Molecular FormulaC32H48N4O6S
Molecular Weight616.83 g/mol
Exact Mass616.33
IUPAC Name5-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]pentyl 4-[(5S,9R,13R)-7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
SMILESCCCCN1C[C@H]2CCCN3CCC[C@@H](C1CCCC(=O)OCCCCCOc1nonc1S(=O)(=O)c1ccccc1)[C@@H]23
InChIInChI=1S/C32H48N4O6S/c1-2-3-19-36-24-25-13-11-20-35-21-12-16-27(30(25)35)28(36)17-10-18-29(37)40-22-8-5-9-23-41-31-32(34-42-33-31)43(38,39)26-14-6-4-7-15-26/h4,6-7,14-15,25,27-28,30H,2-3,5,8-13,16-24H2,1H3/t25-,27+,28?,30-/m1/s1
InChIKeyPHIPNQORCIGGEA-VIXHIESUSA-N
XLogP5.14
TPSA115.07 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.83
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]pentyl 4-[(5S,9R,13R)-7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
The IUPAC name of 5-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]pentyl 4-[(5S,9R,13R)-7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate (CID 122233305) is 5-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]pentyl 4-[(5S,9R,13R)-7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate.
What is the SMILES notation for 5-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]pentyl 4-[(5S,9R,13R)-7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
The canonical SMILES for 5-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]pentyl 4-[(5S,9R,13R)-7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate is CCCCN1C[C@H]2CCCN3CCC[C@@H](C1CCCC(=O)OCCCCCOc1nonc1S(=O)(=O)c1ccccc1)[C@@H]23.
What is the InChIKey of 5-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]pentyl 4-[(5S,9R,13R)-7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
The InChIKey is PHIPNQORCIGGEA-VIXHIESUSA-N. The full InChI is InChI=1S/C32H48N4O6S/c1-2-3-19-36-24-25-13-11-20-35-21-12-16-27(30(25)35)28(36)17-10-18-29(37)40-22-8-5-9-23-41-31-32(34-42-33-31)43(38,39)26-14-6-4-7-15-26/h4,6-7,14-15,25,27-28,30H,2-3,5,8-13,16-24H2,1H3/t25-,27+,28?,30-/m1/s1.
What are the key properties of 5-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]pentyl 4-[(5S,9R,13R)-7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
5-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]pentyl 4-[(5S,9R,13R)-7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate has a molecular weight of 616.83 g/mol, XLogP of 5.14, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]pentyl 4-[(5S,9R,13R)-7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate is sourced from PubChem (CID 122233305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).