bis[(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;2,2,2-trifluoroacetic acid

C22H23F3N8O10S — CID 134362762

IUPACbis[(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;2,2,2-trifluoroacetic acid
SMILESNC[C@@H]1C(c2ncco2)=C[C@@H]2CN1C(=O)N2OS(=O)(=O)ON1C(=O)N2C[C@H]1C=C(c1ncco1)[C@H]2CN.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N8O8S.C2HF3O2/c21-7-15-13(17-23-1-3-33-17)5-11-9-25(15)19(29)27(11)35-37(31,32)36-28-12-6-14(18-24-2-4-34-18)16(8-22)26(10-12)20(28)30;3-2(4,5)1(6)7/h1-6,11-12,15-16H,7-10,21-22H2;(H,6,7)/t11-,12-,15-,16-;/m1./s1
InChIKeyGHVNTLZOLRREQQ-FAVLOQNUSA-N
MW648.53 g/mol
LogP-0.23
Rot. Bonds8

About bis[(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;2,2,2-trifluoroacetic acid

bis[(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;2,2,2-trifluoroacetic acid (PubChem CID 134362762) has the molecular formula C22H23F3N8O10S and a molecular weight of 648.53 g/mol. Its IUPAC name is bis[(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebis[(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;2,2,2-trifluoroacetic acid
PubChem CID134362762
Molecular FormulaC22H23F3N8O10S
Molecular Weight648.53 g/mol
Exact Mass648.12
IUPAC Namebis[(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;2,2,2-trifluoroacetic acid
SMILESNC[C@@H]1C(c2ncco2)=C[C@@H]2CN1C(=O)N2OS(=O)(=O)ON1C(=O)N2C[C@H]1C=C(c1ncco1)[C@H]2CN.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N8O8S.C2HF3O2/c21-7-15-13(17-23-1-3-33-17)5-11-9-25(15)19(29)27(11)35-37(31,32)36-28-12-6-14(18-24-2-4-34-18)16(8-22)26(10-12)20(28)30;3-2(4,5)1(6)7/h1-6,11-12,15-16H,7-10,21-22H2;(H,6,7)/t11-,12-,15-,16-;/m1./s1
InChIKeyGHVNTLZOLRREQQ-FAVLOQNUSA-N
XLogP-0.23
TPSA241.10 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.53
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze bis[(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;2,2,2-trifluoroacetic acid?
The IUPAC name of bis[(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;2,2,2-trifluoroacetic acid (CID 134362762) is bis[(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for bis[(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;2,2,2-trifluoroacetic acid?
The canonical SMILES for bis[(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;2,2,2-trifluoroacetic acid is NC[C@@H]1C(c2ncco2)=C[C@@H]2CN1C(=O)N2OS(=O)(=O)ON1C(=O)N2C[C@H]1C=C(c1ncco1)[C@H]2CN.O=C(O)C(F)(F)F.
What is the InChIKey of bis[(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;2,2,2-trifluoroacetic acid?
The InChIKey is GHVNTLZOLRREQQ-FAVLOQNUSA-N. The full InChI is InChI=1S/C20H22N8O8S.C2HF3O2/c21-7-15-13(17-23-1-3-33-17)5-11-9-25(15)19(29)27(11)35-37(31,32)36-28-12-6-14(18-24-2-4-34-18)16(8-22)26(10-12)20(28)30;3-2(4,5)1(6)7/h1-6,11-12,15-16H,7-10,21-22H2;(H,6,7)/t11-,12-,15-,16-;/m1./s1.
What are the key properties of bis[(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;2,2,2-trifluoroacetic acid?
bis[(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;2,2,2-trifluoroacetic acid has a molecular weight of 648.53 g/mol, XLogP of -0.23, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134362762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).