sodium (6R,7R)-3-(acetyloxymethyl)-7-[(2-cyano-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C19H16N3NaO6S — CID 23681571

IUPACsodium (6R,7R)-3-(acetyloxymethyl)-7-[(2-cyano-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(C#N)c3ccccc3)[C@H]2SC1.[Na+]
InChIInChI=1S/C19H17N3O6S.Na/c1-10(23)28-8-12-9-29-18-14(17(25)22(18)15(12)19(26)27)21-16(24)13(7-20)11-5-3-2-4-6-11;/h2-6,13-14,18H,8-9H2,1H3,(H,21,24)(H,26,27);/q;+1/p-1/t13?,14-,18-;/m1./s1
InChIKeyRAWZEWMKUXCOOP-FUCWVHJZSA-M
MW437.41 g/mol
LogP-3.74
Rot. Bonds6

About sodium (6R,7R)-3-(acetyloxymethyl)-7-[(2-cyano-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R,7R)-3-(acetyloxymethyl)-7-[(2-cyano-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 23681571) has the molecular formula C19H16N3NaO6S and a molecular weight of 437.41 g/mol. Its IUPAC name is sodium (6R,7R)-3-(acetyloxymethyl)-7-[(2-cyano-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (6R,7R)-3-(acetyloxymethyl)-7-[(2-cyano-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID23681571
Molecular FormulaC19H16N3NaO6S
Molecular Weight437.41 g/mol
Exact Mass437.07
IUPAC Namesodium (6R,7R)-3-(acetyloxymethyl)-7-[(2-cyano-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(C#N)c3ccccc3)[C@H]2SC1.[Na+]
InChIInChI=1S/C19H17N3O6S.Na/c1-10(23)28-8-12-9-29-18-14(17(25)22(18)15(12)19(26)27)21-16(24)13(7-20)11-5-3-2-4-6-11;/h2-6,13-14,18H,8-9H2,1H3,(H,21,24)(H,26,27);/q;+1/p-1/t13?,14-,18-;/m1./s1
InChIKeyRAWZEWMKUXCOOP-FUCWVHJZSA-M
XLogP-3.74
TPSA139.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 5-3.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of sodium (6R,7R)-3-(acetyloxymethyl)-7-[(2-cyano-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of sodium (6R,7R)-3-(acetyloxymethyl)-7-[(2-cyano-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 23681571) is sodium (6R,7R)-3-(acetyloxymethyl)-7-[(2-cyano-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for sodium (6R,7R)-3-(acetyloxymethyl)-7-[(2-cyano-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for sodium (6R,7R)-3-(acetyloxymethyl)-7-[(2-cyano-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(C#N)c3ccccc3)[C@H]2SC1.[Na+].
What is the InChIKey of sodium (6R,7R)-3-(acetyloxymethyl)-7-[(2-cyano-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is RAWZEWMKUXCOOP-FUCWVHJZSA-M. The full InChI is InChI=1S/C19H17N3O6S.Na/c1-10(23)28-8-12-9-29-18-14(17(25)22(18)15(12)19(26)27)21-16(24)13(7-20)11-5-3-2-4-6-11;/h2-6,13-14,18H,8-9H2,1H3,(H,21,24)(H,26,27);/q;+1/p-1/t13?,14-,18-;/m1./s1.
What are the key properties of sodium (6R,7R)-3-(acetyloxymethyl)-7-[(2-cyano-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
sodium (6R,7R)-3-(acetyloxymethyl)-7-[(2-cyano-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 437.41 g/mol, XLogP of -3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6R,7R)-3-(acetyloxymethyl)-7-[(2-cyano-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 23681571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).