[butyl(5-propylnonan-5-yl)amino] [(2S)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

C23H42N4O5S — CID 89452808

IUPAC[butyl(5-propylnonan-5-yl)amino] [(2S)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESCCCCN(OS(=O)(=O)ON1C(=O)N2CC1CC[C@H]2C#N)C(CCC)(CCCC)CCCC
InChIInChI=1S/C23H42N4O5S/c1-5-9-15-23(14-8-4,16-10-6-2)26(17-11-7-3)31-33(29,30)32-27-21-13-12-20(18-24)25(19-21)22(27)28/h20-21H,5-17,19H2,1-4H3/t20-,21?/m0/s1
InChIKeyCSVDYTAPLJUHKJ-BGERDNNASA-N
MW486.68 g/mol
LogP4.91
Rot. Bonds16

About [butyl(5-propylnonan-5-yl)amino] [(2S)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

[butyl(5-propylnonan-5-yl)amino] [(2S)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 89452808) has the molecular formula C23H42N4O5S and a molecular weight of 486.68 g/mol. Its IUPAC name is [butyl(5-propylnonan-5-yl)amino] [(2S)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Name[butyl(5-propylnonan-5-yl)amino] [(2S)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID89452808
Molecular FormulaC23H42N4O5S
Molecular Weight486.68 g/mol
Exact Mass486.29
IUPAC Name[butyl(5-propylnonan-5-yl)amino] [(2S)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESCCCCN(OS(=O)(=O)ON1C(=O)N2CC1CC[C@H]2C#N)C(CCC)(CCCC)CCCC
InChIInChI=1S/C23H42N4O5S/c1-5-9-15-23(14-8-4,16-10-6-2)26(17-11-7-3)31-33(29,30)32-27-21-13-12-20(18-24)25(19-21)22(27)28/h20-21H,5-17,19H2,1-4H3/t20-,21?/m0/s1
InChIKeyCSVDYTAPLJUHKJ-BGERDNNASA-N
XLogP4.91
TPSA103.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.68
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [butyl(5-propylnonan-5-yl)amino] [(2S)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of [butyl(5-propylnonan-5-yl)amino] [(2S)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 89452808) is [butyl(5-propylnonan-5-yl)amino] [(2S)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for [butyl(5-propylnonan-5-yl)amino] [(2S)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for [butyl(5-propylnonan-5-yl)amino] [(2S)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is CCCCN(OS(=O)(=O)ON1C(=O)N2CC1CC[C@H]2C#N)C(CCC)(CCCC)CCCC.
What is the InChIKey of [butyl(5-propylnonan-5-yl)amino] [(2S)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is CSVDYTAPLJUHKJ-BGERDNNASA-N. The full InChI is InChI=1S/C23H42N4O5S/c1-5-9-15-23(14-8-4,16-10-6-2)26(17-11-7-3)31-33(29,30)32-27-21-13-12-20(18-24)25(19-21)22(27)28/h20-21H,5-17,19H2,1-4H3/t20-,21?/m0/s1.
What are the key properties of [butyl(5-propylnonan-5-yl)amino] [(2S)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
[butyl(5-propylnonan-5-yl)amino] [(2S)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 486.68 g/mol, XLogP of 4.91, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [butyl(5-propylnonan-5-yl)amino] [(2S)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 89452808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).