(6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-3-(formyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H21N3O9S — CID 10477841

About (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-3-(formyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-3-(formyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10477841) has the molecular formula C16H21N3O9S and a molecular weight of 431.42 g/mol. Its IUPAC name is (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-3-(formyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-3-(formyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 10477841
• Molecular Formula: C16H21N3O9S
• Molecular Weight: 431.42 g/mol
• Exact Mass: 431.10
• IUPAC Name: (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-3-(formyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO[C@@]1(NC(=O)CCC[C@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(COC=O)CS[C@@H]21
• InChI: InChI=1S/C16H21N3O9S/c1-27-16(18-10(21)4-2-3-9(17)12(22)23)14(26)19-11(13(24)25)8(5-28-7-20)6-29-15(16)19/h7,9,15H,2-6,17H2,1H3,(H,18,21)(H,22,23)(H,24,25)/t9-,15+,16-/m0/s1
• InChIKey: CBMGPPJUXXAQQL-OBPXBXINSA-N
• XLogP: -1.55
• TPSA: 185.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.42
LogP ≤ 5	-1.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-3-(formyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10477841) is (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-3-(formyloxymethyl)-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-[[(5S)-5-amino-5-carboxypentanoyl]amino]-3-(formyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-3-(formyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(NC(=O)CCC[C@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(COC=O)CS[C@@H]21.

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

The InChIKey is CBMGPPJUXXAQQL-OBPXBXINSA-N. The full InChI is InChI=1S/C16H21N3O9S/c1-27-16(18-10(21)4-2-3-9(17)12(22)23)14(26)19-11(13(24)25)8(5-28-7-20)6-29-15(16)19/h7,9,15H,2-6,17H2,1H3,(H,18,21)(H,22,23)(H,24,25)/t9-,15+,16-/m0/s1.

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

(6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-3-(formyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 431.42 g/mol, XLogP of -1.55, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-3-(formyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10477841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).