(4R,6R)-4-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-thiophen-2-ylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H17N3O7S2 — CID 67861131

IUPAC(4R,6R)-4-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-thiophen-2-ylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOC1(C(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)[C@H](N)S[C@@H]21
InChIInChI=1S/C16H17N3O7S2/c1-25-16(9(20)5-7-3-2-4-27-7)13(23)19-10(12(21)22)8(6-26-15(18)24)11(17)28-14(16)19/h2-4,11,14H,5-6,17H2,1H3,(H2,18,24)(H,21,22)/t11-,14-,16?/m1/s1
InChIKeyJAVGHRCAQXZBAE-FPZHHAFBSA-N
MW427.46 g/mol
LogP-0.12
Rot. Bonds7

About (4R,6R)-4-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-thiophen-2-ylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(4R,6R)-4-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-thiophen-2-ylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67861131) has the molecular formula C16H17N3O7S2 and a molecular weight of 427.46 g/mol. Its IUPAC name is (4R,6R)-4-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-thiophen-2-ylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,6R)-4-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-thiophen-2-ylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID67861131
Molecular FormulaC16H17N3O7S2
Molecular Weight427.46 g/mol
Exact Mass427.05
IUPAC Name(4R,6R)-4-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-thiophen-2-ylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOC1(C(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)[C@H](N)S[C@@H]21
InChIInChI=1S/C16H17N3O7S2/c1-25-16(9(20)5-7-3-2-4-27-7)13(23)19-10(12(21)22)8(6-26-15(18)24)11(17)28-14(16)19/h2-4,11,14H,5-6,17H2,1H3,(H2,18,24)(H,21,22)/t11-,14-,16?/m1/s1
InChIKeyJAVGHRCAQXZBAE-FPZHHAFBSA-N
XLogP-0.12
TPSA162.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,6R)-4-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-thiophen-2-ylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (4R,6R)-4-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-thiophen-2-ylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67861131) is (4R,6R)-4-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-thiophen-2-ylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,6R)-4-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-thiophen-2-ylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,6R)-4-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-thiophen-2-ylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COC1(C(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)[C@H](N)S[C@@H]21.
What is the InChIKey of (4R,6R)-4-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-thiophen-2-ylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is JAVGHRCAQXZBAE-FPZHHAFBSA-N. The full InChI is InChI=1S/C16H17N3O7S2/c1-25-16(9(20)5-7-3-2-4-27-7)13(23)19-10(12(21)22)8(6-26-15(18)24)11(17)28-14(16)19/h2-4,11,14H,5-6,17H2,1H3,(H2,18,24)(H,21,22)/t11-,14-,16?/m1/s1.
What are the key properties of (4R,6R)-4-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-thiophen-2-ylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(4R,6R)-4-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-thiophen-2-ylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 427.46 g/mol, XLogP of -0.12, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-4-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-thiophen-2-ylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67861131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).