6-[[(2S,5R,6R)-6-[(2-azido-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid

C23H27N5O8S — CID 56637610

About 6-[[(2S,5R,6R)-6-[(2-azido-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid

6-[[(2S,5R,6R)-6-[(2-azido-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid (PubChem CID 56637610) has the molecular formula C23H27N5O8S and a molecular weight of 533.56 g/mol. Its IUPAC name is 6-[[(2S,5R,6R)-6-[(2-azido-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[[(2S,5R,6R)-6-[(2-azido-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid
• PubChem CID: 56637610
• Molecular Formula: C23H27N5O8S
• Molecular Weight: 533.56 g/mol
• Exact Mass: 533.16
• IUPAC Name: 6-[[(2S,5R,6R)-6-[(2-azido-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid
• SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)C(N=[N+]=[N-])c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)CCCCC(=O)O
• InChI: InChI=1S/C23H27N5O8S/c1-23(2)18(22(34)36-12-35-15(31)11-7-6-10-14(29)30)28-20(33)17(21(28)37-23)25-19(32)16(26-27-24)13-8-4-3-5-9-13/h3-5,8-9,16-18,21H,6-7,10-12H2,1-2H3,(H,25,32)(H,29,30)/t16?,17-,18+,21-/m1/s1
• InChIKey: ZZOICSHTXPIUCI-GKTUAVMOSA-N
• XLogP: 2.27
• TPSA: 188.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.56
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S,5R,6R)-6-[(2-azido-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid?

The IUPAC name of 6-[[(2S,5R,6R)-6-[(2-azido-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid (CID 56637610) is 6-[[(2S,5R,6R)-6-[(2-azido-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid.

What is the SMILES notation for 6-[[(2S,5R,6R)-6-[(2-azido-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid?

The canonical SMILES for 6-[[(2S,5R,6R)-6-[(2-azido-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid is CC1(C)S[C@@H]2[C@H](NC(=O)C(N=[N+]=[N-])c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)CCCCC(=O)O.

What is the InChIKey of 6-[[(2S,5R,6R)-6-[(2-azido-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid?

The InChIKey is ZZOICSHTXPIUCI-GKTUAVMOSA-N. The full InChI is InChI=1S/C23H27N5O8S/c1-23(2)18(22(34)36-12-35-15(31)11-7-6-10-14(29)30)28-20(33)17(21(28)37-23)25-19(32)16(26-27-24)13-8-4-3-5-9-13/h3-5,8-9,16-18,21H,6-7,10-12H2,1-2H3,(H,25,32)(H,29,30)/t16?,17-,18+,21-/m1/s1.

What are the key properties of 6-[[(2S,5R,6R)-6-[(2-azido-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid?

6-[[(2S,5R,6R)-6-[(2-azido-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid has a molecular weight of 533.56 g/mol, XLogP of 2.27, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2S,5R,6R)-6-[(2-azido-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid is sourced from PubChem (CID 56637610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).