bis[3-[3-(2-hydroxyethylcarbamoyl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate

C24H28N10O10S — CID 139329397

IUPACbis[3-[3-(2-hydroxyethylcarbamoyl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
SMILESO=C(NCCO)c1ccn(C2=CC3CN(C2)C(=O)N3OS(=O)(=O)ON2C(=O)N3CC(n4ccc(C(=O)NCCO)n4)=CC2C3)n1
InChIInChI=1S/C24H28N10O10S/c35-7-3-25-21(37)19-1-5-31(27-19)15-9-17-13-29(11-15)23(39)33(17)43-45(41,42)44-34-18-10-16(12-30(14-18)24(34)40)32-6-2-20(28-32)22(38)26-4-8-36/h1-2,5-6,9-10,17-18,35-36H,3-4,7-8,11-14H2,(H,25,37)(H,26,38)
InChIKeyDOBYCRUAPMFRKG-UHFFFAOYSA-N
MW648.61 g/mol
LogP-2.75
Rot. Bonds12

About bis[3-[3-(2-hydroxyethylcarbamoyl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate

bis[3-[3-(2-hydroxyethylcarbamoyl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate (PubChem CID 139329397) has the molecular formula C24H28N10O10S and a molecular weight of 648.61 g/mol. Its IUPAC name is bis[3-[3-(2-hydroxyethylcarbamoyl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate.

Molecular Properties

Compound Namebis[3-[3-(2-hydroxyethylcarbamoyl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
PubChem CID139329397
Molecular FormulaC24H28N10O10S
Molecular Weight648.61 g/mol
Exact Mass648.17
IUPAC Namebis[3-[3-(2-hydroxyethylcarbamoyl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
SMILESO=C(NCCO)c1ccn(C2=CC3CN(C2)C(=O)N3OS(=O)(=O)ON2C(=O)N3CC(n4ccc(C(=O)NCCO)n4)=CC2C3)n1
InChIInChI=1S/C24H28N10O10S/c35-7-3-25-21(37)19-1-5-31(27-19)15-9-17-13-29(11-15)23(39)33(17)43-45(41,42)44-34-18-10-16(12-30(14-18)24(34)40)32-6-2-20(28-32)22(38)26-4-8-36/h1-2,5-6,9-10,17-18,35-36H,3-4,7-8,11-14H2,(H,25,37)(H,26,38)
InChIKeyDOBYCRUAPMFRKG-UHFFFAOYSA-N
XLogP-2.75
TPSA234.00 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.61
LogP ≤ 5-2.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of bis[3-[3-(2-hydroxyethylcarbamoyl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The IUPAC name of bis[3-[3-(2-hydroxyethylcarbamoyl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate (CID 139329397) is bis[3-[3-(2-hydroxyethylcarbamoyl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate.
What is the SMILES notation for bis[3-[3-(2-hydroxyethylcarbamoyl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The canonical SMILES for bis[3-[3-(2-hydroxyethylcarbamoyl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate is O=C(NCCO)c1ccn(C2=CC3CN(C2)C(=O)N3OS(=O)(=O)ON2C(=O)N3CC(n4ccc(C(=O)NCCO)n4)=CC2C3)n1.
What is the InChIKey of bis[3-[3-(2-hydroxyethylcarbamoyl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The InChIKey is DOBYCRUAPMFRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N10O10S/c35-7-3-25-21(37)19-1-5-31(27-19)15-9-17-13-29(11-15)23(39)33(17)43-45(41,42)44-34-18-10-16(12-30(14-18)24(34)40)32-6-2-20(28-32)22(38)26-4-8-36/h1-2,5-6,9-10,17-18,35-36H,3-4,7-8,11-14H2,(H,25,37)(H,26,38).
What are the key properties of bis[3-[3-(2-hydroxyethylcarbamoyl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
bis[3-[3-(2-hydroxyethylcarbamoyl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate has a molecular weight of 648.61 g/mol, XLogP of -2.75, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[3-(2-hydroxyethylcarbamoyl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate is sourced from PubChem (CID 139329397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).