(6R)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C21H32N4O11S — CID 70564889

About (6R)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70564889) has the molecular formula C21H32N4O11S and a molecular weight of 548.57 g/mol. Its IUPAC name is (6R)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 70564889
• Molecular Formula: C21H32N4O11S
• Molecular Weight: 548.57 g/mol
• Exact Mass: 548.18
• IUPAC Name: (6R)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: COC1(NC(=O)CCCC(NC(=O)OC(C)(C)C)C(=O)O)C(=O)N2CC(COC(N)=O)(C(=O)O)CS[C@@H]21
• InChI: InChI=1S/C21H32N4O11S/c1-19(2,3)36-18(33)23-11(13(27)28)6-5-7-12(26)24-21(34-4)14(29)25-8-20(16(30)31,9-35-17(22)32)10-37-15(21)25/h11,15H,5-10H2,1-4H3,(H2,22,32)(H,23,33)(H,24,26)(H,27,28)(H,30,31)/t11?,15-,20?,21?/m1/s1
• InChIKey: QSIOERPVBRFYSH-GQHOZCPWSA-N
• XLogP: -0.33
• TPSA: 223.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.57
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70564889) is (6R)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is COC1(NC(=O)CCCC(NC(=O)OC(C)(C)C)C(=O)O)C(=O)N2CC(COC(N)=O)(C(=O)O)CS[C@@H]21.

What is the InChIKey of (6R)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is QSIOERPVBRFYSH-GQHOZCPWSA-N. The full InChI is InChI=1S/C21H32N4O11S/c1-19(2,3)36-18(33)23-11(13(27)28)6-5-7-12(26)24-21(34-4)14(29)25-8-20(16(30)31,9-35-17(22)32)10-37-15(21)25/h11,15H,5-10H2,1-4H3,(H2,22,32)(H,23,33)(H,24,26)(H,27,28)(H,30,31)/t11?,15-,20?,21?/m1/s1.

What are the key properties of (6R)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 548.57 g/mol, XLogP of -0.33, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70564889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).