(6R,7R)-7-amino-3-[[5-amino-1-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C16H23N7O4S — CID 147893048

IUPAC(6R,7R)-7-amino-3-[[5-amino-1-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCCNC(=O)Nc1c[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](N)[C@H]3SC2)n(C)c1N
InChIInChI=1S/C16H23N7O4S/c1-3-4-19-16(27)20-9-6-22(21(2)12(9)18)5-8-7-28-14-10(17)13(24)23(14)11(8)15(25)26/h6,10,14,18H,3-5,7,17H2,1-2H3,(H3,19,20,25,26,27)/t10-,14-/m1/s1
InChIKeyICTLQJSQMMFUCD-QMTHXVAHSA-N
MW409.47 g/mol
LogP-2.33
Rot. Bonds6

About (6R,7R)-7-amino-3-[[5-amino-1-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-amino-3-[[5-amino-1-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 147893048) has the molecular formula C16H23N7O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-[[5-amino-1-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(6R,7R)-7-amino-3-[[5-amino-1-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID147893048
Molecular FormulaC16H23N7O4S
Molecular Weight409.47 g/mol
Exact Mass409.15
IUPAC Name(6R,7R)-7-amino-3-[[5-amino-1-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCCNC(=O)Nc1c[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](N)[C@H]3SC2)n(C)c1N
InChIInChI=1S/C16H23N7O4S/c1-3-4-19-16(27)20-9-6-22(21(2)12(9)18)5-8-7-28-14-10(17)13(24)23(14)11(8)15(25)26/h6,10,14,18H,3-5,7,17H2,1-2H3,(H3,19,20,25,26,27)/t10-,14-/m1/s1
InChIKeyICTLQJSQMMFUCD-QMTHXVAHSA-N
XLogP-2.33
TPSA162.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 5-2.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-3-[[5-amino-1-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (6R,7R)-7-amino-3-[[5-amino-1-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 147893048) is (6R,7R)-7-amino-3-[[5-amino-1-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (6R,7R)-7-amino-3-[[5-amino-1-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (6R,7R)-7-amino-3-[[5-amino-1-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCCNC(=O)Nc1c[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](N)[C@H]3SC2)n(C)c1N.
What is the InChIKey of (6R,7R)-7-amino-3-[[5-amino-1-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is ICTLQJSQMMFUCD-QMTHXVAHSA-N. The full InChI is InChI=1S/C16H23N7O4S/c1-3-4-19-16(27)20-9-6-22(21(2)12(9)18)5-8-7-28-14-10(17)13(24)23(14)11(8)15(25)26/h6,10,14,18H,3-5,7,17H2,1-2H3,(H3,19,20,25,26,27)/t10-,14-/m1/s1.
What are the key properties of (6R,7R)-7-amino-3-[[5-amino-1-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(6R,7R)-7-amino-3-[[5-amino-1-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 409.47 g/mol, XLogP of -2.33, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-amino-3-[[5-amino-1-methyl-4-(propylcarbamoylamino)pyrazol-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 147893048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).