(2S,5R,6R)-6-[[2-[[chloro(pyridine-3-carbonyl)sulfamoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C22H22ClN5O7S2 — CID 54539117

About (2S,5R,6R)-6-[[2-[[chloro(pyridine-3-carbonyl)sulfamoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[[2-[[chloro(pyridine-3-carbonyl)sulfamoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 54539117) has the molecular formula C22H22ClN5O7S2 and a molecular weight of 568.03 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[2-[[chloro(pyridine-3-carbonyl)sulfamoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6R)-6-[[2-[[chloro(pyridine-3-carbonyl)sulfamoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 54539117
• Molecular Formula: C22H22ClN5O7S2
• Molecular Weight: 568.03 g/mol
• Exact Mass: 567.06
• IUPAC Name: (2S,5R,6R)-6-[[2-[[chloro(pyridine-3-carbonyl)sulfamoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)C(NS(=O)(=O)N(Cl)C(=O)c3cccnc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O
• InChI: InChI=1S/C22H22ClN5O7S2/c1-22(2)16(21(32)33)27-19(31)15(20(27)36-22)25-17(29)14(12-7-4-3-5-8-12)26-37(34,35)28(23)18(30)13-9-6-10-24-11-13/h3-11,14-16,20,26H,1-2H3,(H,25,29)(H,32,33)/t14?,15-,16+,20-/m1/s1
• InChIKey: ZBWLPEOWLNBIAT-CIUFUOKISA-N
• XLogP: 0.88
• TPSA: 166.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.03
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,5R,6R)-6-[[2-[[chloro(pyridine-3-carbonyl)sulfamoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 54539117) is (2S,5R,6R)-6-[[2-[[chloro(pyridine-3-carbonyl)sulfamoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

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

The canonical SMILES for (2S,5R,6R)-6-[[2-[[chloro(pyridine-3-carbonyl)sulfamoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@H](NC(=O)C(NS(=O)(=O)N(Cl)C(=O)c3cccnc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O.

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

The InChIKey is ZBWLPEOWLNBIAT-CIUFUOKISA-N. The full InChI is InChI=1S/C22H22ClN5O7S2/c1-22(2)16(21(32)33)27-19(31)15(20(27)36-22)25-17(29)14(12-7-4-3-5-8-12)26-37(34,35)28(23)18(30)13-9-6-10-24-11-13/h3-11,14-16,20,26H,1-2H3,(H,25,29)(H,32,33)/t14?,15-,16+,20-/m1/s1.

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

(2S,5R,6R)-6-[[2-[[chloro(pyridine-3-carbonyl)sulfamoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 568.03 g/mol, XLogP of 0.88, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-[[2-[[chloro(pyridine-3-carbonyl)sulfamoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 54539117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).