(2S,5R,6R)-6-formamido-3,3-dimethyl-7-oxo-6-[(2-phenyl-2-sulfoacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C17H19N3O8S2 — CID 88619678

About (2S,5R,6R)-6-formamido-3,3-dimethyl-7-oxo-6-[(2-phenyl-2-sulfoacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-formamido-3,3-dimethyl-7-oxo-6-[(2-phenyl-2-sulfoacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 88619678) has the molecular formula C17H19N3O8S2 and a molecular weight of 457.49 g/mol. Its IUPAC name is (2S,5R,6R)-6-formamido-3,3-dimethyl-7-oxo-6-[(2-phenyl-2-sulfoacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6R)-6-formamido-3,3-dimethyl-7-oxo-6-[(2-phenyl-2-sulfoacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 88619678
• Molecular Formula: C17H19N3O8S2
• Molecular Weight: 457.49 g/mol
• Exact Mass: 457.06
• IUPAC Name: (2S,5R,6R)-6-formamido-3,3-dimethyl-7-oxo-6-[(2-phenyl-2-sulfoacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC1(C)S[C@H]2N(C(=O)[C@@]2(NC=O)NC(=O)C(c2ccccc2)S(=O)(=O)O)[C@H]1C(=O)O
• InChI: InChI=1S/C17H19N3O8S2/c1-16(2)11(13(23)24)20-14(25)17(18-8-21,15(20)29-16)19-12(22)10(30(26,27)28)9-6-4-3-5-7-9/h3-8,10-11,15H,1-2H3,(H,18,21)(H,19,22)(H,23,24)(H,26,27,28)/t10?,11-,15+,17+/m0/s1
• InChIKey: DNBDQUMRDDTJAO-BQXYYCQUSA-N
• XLogP: -0.68
• TPSA: 170.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.49
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-formamido-3,3-dimethyl-7-oxo-6-[(2-phenyl-2-sulfoacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,5R,6R)-6-formamido-3,3-dimethyl-7-oxo-6-[(2-phenyl-2-sulfoacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 88619678) is (2S,5R,6R)-6-formamido-3,3-dimethyl-7-oxo-6-[(2-phenyl-2-sulfoacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,5R,6R)-6-formamido-3,3-dimethyl-7-oxo-6-[(2-phenyl-2-sulfoacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R,6R)-6-formamido-3,3-dimethyl-7-oxo-6-[(2-phenyl-2-sulfoacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@H]2N(C(=O)[C@@]2(NC=O)NC(=O)C(c2ccccc2)S(=O)(=O)O)[C@H]1C(=O)O.

What is the InChIKey of (2S,5R,6R)-6-formamido-3,3-dimethyl-7-oxo-6-[(2-phenyl-2-sulfoacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is DNBDQUMRDDTJAO-BQXYYCQUSA-N. The full InChI is InChI=1S/C17H19N3O8S2/c1-16(2)11(13(23)24)20-14(25)17(18-8-21,15(20)29-16)19-12(22)10(30(26,27)28)9-6-4-3-5-7-9/h3-8,10-11,15H,1-2H3,(H,18,21)(H,19,22)(H,23,24)(H,26,27,28)/t10?,11-,15+,17+/m0/s1.

What are the key properties of (2S,5R,6R)-6-formamido-3,3-dimethyl-7-oxo-6-[(2-phenyl-2-sulfoacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R,6R)-6-formamido-3,3-dimethyl-7-oxo-6-[(2-phenyl-2-sulfoacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 457.49 g/mol, XLogP of -0.68, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-formamido-3,3-dimethyl-7-oxo-6-[(2-phenyl-2-sulfoacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 88619678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).