(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(1-carboxycyclobutyl)oxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H20N4O10S — CID 22800321

About (6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(1-carboxycyclobutyl)oxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(1-carboxycyclobutyl)oxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22800321) has the molecular formula C20H20N4O10S and a molecular weight of 508.47 g/mol. Its IUPAC name is (6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(1-carboxycyclobutyl)oxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(1-carboxycyclobutyl)oxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22800321
• Molecular Formula: C20H20N4O10S
• Molecular Weight: 508.47 g/mol
• Exact Mass: 508.09
• IUPAC Name: (6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(1-carboxycyclobutyl)oxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC3(C(=O)O)CCC3)c3ccco3)[C@H]2SC1
• InChI: InChI=1S/C20H20N4O10S/c21-19(31)33-7-9-8-35-16-12(15(26)24(16)13(9)17(27)28)22-14(25)11(10-3-1-6-32-10)23-34-20(18(29)30)4-2-5-20/h1,3,6,12,16H,2,4-5,7-8H2,(H2,21,31)(H,22,25)(H,27,28)(H,29,30)/b23-11-/t12-,16-/m1/s1
• InChIKey: NGBCKGUDDFQTSY-IHMPYVIRSA-N
• XLogP: -0.16
• TPSA: 211.06 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	508.47
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(1-carboxycyclobutyl)oxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(1-carboxycyclobutyl)oxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22800321) is (6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(1-carboxycyclobutyl)oxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(1-carboxycyclobutyl)oxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(1-carboxycyclobutyl)oxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC3(C(=O)O)CCC3)c3ccco3)[C@H]2SC1.

What is the InChIKey of (6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(1-carboxycyclobutyl)oxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NGBCKGUDDFQTSY-IHMPYVIRSA-N. The full InChI is InChI=1S/C20H20N4O10S/c21-19(31)33-7-9-8-35-16-12(15(26)24(16)13(9)17(27)28)22-14(25)11(10-3-1-6-32-10)23-34-20(18(29)30)4-2-5-20/h1,3,6,12,16H,2,4-5,7-8H2,(H2,21,31)(H,22,25)(H,27,28)(H,29,30)/b23-11-/t12-,16-/m1/s1.

What are the key properties of (6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(1-carboxycyclobutyl)oxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(1-carboxycyclobutyl)oxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 508.47 g/mol, XLogP of -0.16, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(1-carboxycyclobutyl)oxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22800321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).