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

C22H25N5O12S — CID 70505018

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

(6R,7S)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70505018) has the molecular formula C22H25N5O12S and a molecular weight of 583.53 g/mol. Its IUPAC name is (6R,7S)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70505018
• Molecular Formula: C22H25N5O12S
• Molecular Weight: 583.53 g/mol
• Exact Mass: 583.12
• IUPAC Name: (6R,7S)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO[C@@]1(NC(=O)[C@H](O)c2ccc(NC(=O)OC[C@@H](N)C(=O)O)cc2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21
• InChI: InChI=1S/C22H25N5O12S/c1-37-22(18(34)27-13(17(32)33)10(6-38-20(24)35)8-40-19(22)27)26-15(29)14(28)9-2-4-11(5-3-9)25-21(36)39-7-12(23)16(30)31/h2-5,12,14,19,28H,6-8,23H2,1H3,(H2,24,35)(H,25,36)(H,26,29)(H,30,31)(H,32,33)/t12-,14-,19-,22+/m1/s1
• InChIKey: RUCIETJZHLFVIM-BOJBLLHISA-N
• XLogP: -1.51
• TPSA: 270.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	583.53
LogP ≤ 5	-1.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6R,7S)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70505018) is (6R,7S)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7S)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(NC(=O)[C@H](O)c2ccc(NC(=O)OC[C@@H](N)C(=O)O)cc2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21.

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

The InChIKey is RUCIETJZHLFVIM-BOJBLLHISA-N. The full InChI is InChI=1S/C22H25N5O12S/c1-37-22(18(34)27-13(17(32)33)10(6-38-20(24)35)8-40-19(22)27)26-15(29)14(28)9-2-4-11(5-3-9)25-21(36)39-7-12(23)16(30)31/h2-5,12,14,19,28H,6-8,23H2,1H3,(H2,24,35)(H,25,36)(H,26,29)(H,30,31)(H,32,33)/t12-,14-,19-,22+/m1/s1.

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

(6R,7S)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 583.53 g/mol, XLogP of -1.51, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70505018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).