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

C20H21N5O8S2 — CID 88809533

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

(7R)-3-(acetyloxymethyl)-7-[[2-(cyanomethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88809533) has the molecular formula C20H21N5O8S2 and a molecular weight of 523.55 g/mol. Its IUPAC name is (7R)-3-(acetyloxymethyl)-7-[[2-(cyanomethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-3-(acetyloxymethyl)-7-[[2-(cyanomethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88809533
• Molecular Formula: C20H21N5O8S2
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.08
• IUPAC Name: (7R)-3-(acetyloxymethyl)-7-[[2-(cyanomethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO[C@]1(NC(=O)C(NC(=O)NCC#N)c2cccs2)C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC21
• InChI: InChI=1S/C20H21N5O8S2/c1-10(26)33-8-11-9-35-18-20(32-2,17(30)25(18)14(11)16(28)29)24-15(27)13(12-4-3-7-34-12)23-19(31)22-6-5-21/h3-4,7,13,18H,6,8-9H2,1-2H3,(H,24,27)(H,28,29)(H2,22,23,31)/t13?,18?,20-/m1/s1
• InChIKey: MRNNNCWULPAOCU-KJHMKFEISA-N
• XLogP: -0.11
• TPSA: 187.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-3-(acetyloxymethyl)-7-[[2-(cyanomethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (7R)-3-(acetyloxymethyl)-7-[[2-(cyanomethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88809533) is (7R)-3-(acetyloxymethyl)-7-[[2-(cyanomethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (7R)-3-(acetyloxymethyl)-7-[[2-(cyanomethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (7R)-3-(acetyloxymethyl)-7-[[2-(cyanomethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@]1(NC(=O)C(NC(=O)NCC#N)c2cccs2)C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC21.

What is the InChIKey of (7R)-3-(acetyloxymethyl)-7-[[2-(cyanomethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MRNNNCWULPAOCU-KJHMKFEISA-N. The full InChI is InChI=1S/C20H21N5O8S2/c1-10(26)33-8-11-9-35-18-20(32-2,17(30)25(18)14(11)16(28)29)24-15(27)13(12-4-3-7-34-12)23-19(31)22-6-5-21/h3-4,7,13,18H,6,8-9H2,1-2H3,(H,24,27)(H,28,29)(H2,22,23,31)/t13?,18?,20-/m1/s1.

What are the key properties of (7R)-3-(acetyloxymethyl)-7-[[2-(cyanomethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(7R)-3-(acetyloxymethyl)-7-[[2-(cyanomethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 523.55 g/mol, XLogP of -0.11, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-(acetyloxymethyl)-7-[[2-(cyanomethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88809533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).