(6R,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-formyloxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H23N5O12S — CID 88716621

About (6R,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-formyloxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-formyloxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88716621) has the molecular formula C22H23N5O12S and a molecular weight of 581.52 g/mol. Its IUPAC name is (6R,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-formyloxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-formyloxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88716621
• Molecular Formula: C22H23N5O12S
• Molecular Weight: 581.52 g/mol
• Exact Mass: 581.11
• IUPAC Name: (6R,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-formyloxyacetyl]amino]-3-(carbamoyloxymethyl)-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@H](OC=O)c3ccc(NC(=O)OC[C@@H](N)C(=O)O)cc3)[C@H]2SC1
• InChI: InChI=1S/C22H23N5O12S/c23-12(19(31)32)6-38-22(36)25-11-3-1-9(2-4-11)15(39-8-28)16(29)26-13-17(30)27-14(20(33)34)10(5-37-21(24)35)7-40-18(13)27/h1-4,8,12-13,15,18H,5-7,23H2,(H2,24,35)(H,25,36)(H,26,29)(H,31,32)(H,33,34)/t12-,13-,15-,18-/m1/s1
• InChIKey: LZNSRONRBMMGIH-HOPMXRPOSA-N
• XLogP: -1.30
• TPSA: 266.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	581.52
LogP ≤ 5	-1.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-formyloxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-formyloxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88716621) is (6R,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-formyloxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-formyloxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-formyloxyacetyl]amino]-3-(carbamoyloxymethyl)-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@H](OC=O)c3ccc(NC(=O)OC[C@@H](N)C(=O)O)cc3)[C@H]2SC1.

What is the InChIKey of (6R,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-formyloxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is LZNSRONRBMMGIH-HOPMXRPOSA-N. The full InChI is InChI=1S/C22H23N5O12S/c23-12(19(31)32)6-38-22(36)25-11-3-1-9(2-4-11)15(39-8-28)16(29)26-13-17(30)27-14(20(33)34)10(5-37-21(24)35)7-40-18(13)27/h1-4,8,12-13,15,18H,5-7,23H2,(H2,24,35)(H,25,36)(H,26,29)(H,31,32)(H,33,34)/t12-,13-,15-,18-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-formyloxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-formyloxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 581.52 g/mol, XLogP of -1.30, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-formyloxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88716621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).