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

C18H21N3O6S — CID 70589539

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

(6S,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-(2-methoxy-2-oxoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70589539) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is (6S,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-(2-methoxy-2-oxoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-(2-methoxy-2-oxoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70589539
• Molecular Formula: C18H21N3O6S
• Molecular Weight: 407.45 g/mol
• Exact Mass: 407.12
• IUPAC Name: (6S,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-(2-methoxy-2-oxoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COC(=O)CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N)C3=CCC=CC3)[C@@H]2SC1
• InChI: InChI=1S/C18H21N3O6S/c1-27-11(22)7-10-8-28-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-5-3-2-4-6-9/h2-3,6,12-13,17H,4-5,7-8,19H2,1H3,(H,20,23)(H,25,26)/t12?,13-,17+/m1/s1
• InChIKey: ZAYBTJGWHQVVPT-SHSDOYLRSA-N
• XLogP: -0.11
• TPSA: 139.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.45
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-(2-methoxy-2-oxoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-(2-methoxy-2-oxoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70589539) is (6S,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-(2-methoxy-2-oxoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-(2-methoxy-2-oxoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-(2-methoxy-2-oxoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COC(=O)CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N)C3=CCC=CC3)[C@@H]2SC1.

What is the InChIKey of (6S,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-(2-methoxy-2-oxoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is ZAYBTJGWHQVVPT-SHSDOYLRSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-27-11(22)7-10-8-28-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-5-3-2-4-6-9/h2-3,6,12-13,17H,4-5,7-8,19H2,1H3,(H,20,23)(H,25,26)/t12?,13-,17+/m1/s1.

What are the key properties of (6S,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-(2-methoxy-2-oxoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-(2-methoxy-2-oxoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 407.45 g/mol, XLogP of -0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-(2-methoxy-2-oxoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70589539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).