sodium (2S,3R,6Z)-3-(carbamoyloxymethyl)-6-[(4-carbamoyl-2-pyridinyl)methylidene]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

About sodium (2S,3R,6Z)-3-(carbamoyloxymethyl)-6-[(4-carbamoyl-2-pyridinyl)methylidene]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,3R,6Z)-3-(carbamoyloxymethyl)-6-[(4-carbamoyl-2-pyridinyl)methylidene]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 59142539) has the molecular formula C16H15N4NaO6S and a molecular weight of 414.38 g/mol. Its IUPAC name is sodium (2S,3R,6Z)-3-(carbamoyloxymethyl)-6-[(4-carbamoyl-2-pyridinyl)methylidene]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name	sodium (2S,3R,6Z)-3-(carbamoyloxymethyl)-6-[(4-carbamoyl-2-pyridinyl)methylidene]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID	59142539
Molecular Formula	C16H15N4NaO6S
Molecular Weight	414.38 g/mol
Exact Mass	414.06
IUPAC Name	sodium (2S,3R,6Z)-3-(carbamoyloxymethyl)-6-[(4-carbamoyl-2-pyridinyl)methylidene]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES	C[C@@]1(COC(N)=O)SC2/C(=C\c3cc(C(N)=O)ccn3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChI	InChI=1S/C16H16N4O6S.Na/c1-16(6-26-15(18)25)10(14(23)24)20-12(22)9(13(20)27-16)5-8-4-7(11(17)21)2-3-19-8;/h2-5,10,13H,6H2,1H3,(H2,17,21)(H2,18,25)(H,23,24);/q;+1/p-1/b9-5-;/t10-,13?,16-;/m0./s1
InChIKey	HWTBDGKIPBQBNX-KJMXAMBFSA-M
XLogP	-4.54
TPSA	168.74 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.38
LogP ≤ 5	-4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of sodium (2S,3R,6Z)-3-(carbamoyloxymethyl)-6-[(4-carbamoyl-2-pyridinyl)methylidene]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of sodium (2S,3R,6Z)-3-(carbamoyloxymethyl)-6-[(4-carbamoyl-2-pyridinyl)methylidene]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 59142539) is sodium (2S,3R,6Z)-3-(carbamoyloxymethyl)-6-[(4-carbamoyl-2-pyridinyl)methylidene]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for sodium (2S,3R,6Z)-3-(carbamoyloxymethyl)-6-[(4-carbamoyl-2-pyridinyl)methylidene]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for sodium (2S,3R,6Z)-3-(carbamoyloxymethyl)-6-[(4-carbamoyl-2-pyridinyl)methylidene]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@@]1(COC(N)=O)SC2/C(=C\c3cc(C(N)=O)ccn3)C(=O)N2[C@H]1C(=O)[O-].[Na+].

What is the InChIKey of sodium (2S,3R,6Z)-3-(carbamoyloxymethyl)-6-[(4-carbamoyl-2-pyridinyl)methylidene]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is HWTBDGKIPBQBNX-KJMXAMBFSA-M. The full InChI is InChI=1S/C16H16N4O6S.Na/c1-16(6-26-15(18)25)10(14(23)24)20-12(22)9(13(20)27-16)5-8-4-7(11(17)21)2-3-19-8;/h2-5,10,13H,6H2,1H3,(H2,17,21)(H2,18,25)(H,23,24);/q;+1/p-1/b9-5-;/t10-,13?,16-;/m0./s1.

What are the key properties of sodium (2S,3R,6Z)-3-(carbamoyloxymethyl)-6-[(4-carbamoyl-2-pyridinyl)methylidene]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

sodium (2S,3R,6Z)-3-(carbamoyloxymethyl)-6-[(4-carbamoyl-2-pyridinyl)methylidene]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 414.38 g/mol, XLogP of -4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S,3R,6Z)-3-(carbamoyloxymethyl)-6-[(4-carbamoyl-2-pyridinyl)methylidene]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 59142539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).