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

C25H25N5O6S — CID 70566203

About (2S,5R,6R)-6-[[2-[(1-hydroxy-4H-quinoxaline-2-carbonyl)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-[(1-hydroxy-4H-quinoxaline-2-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70566203) has the molecular formula C25H25N5O6S and a molecular weight of 523.57 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[2-[(1-hydroxy-4H-quinoxaline-2-carbonyl)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-[(1-hydroxy-4H-quinoxaline-2-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 70566203
• Molecular Formula: C25H25N5O6S
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.15
• IUPAC Name: (2S,5R,6R)-6-[[2-[(1-hydroxy-4H-quinoxaline-2-carbonyl)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(NC(=O)C3=CNc4ccccc4N3O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
• InChI: InChI=1S/C25H25N5O6S/c1-25(2)19(24(34)35)29-22(33)18(23(29)37-25)28-21(32)17(13-8-4-3-5-9-13)27-20(31)16-12-26-14-10-6-7-11-15(14)30(16)36/h3-12,17-19,23,26,36H,1-2H3,(H,27,31)(H,28,32)(H,34,35)/t17?,18-,19+,23-/m1/s1
• InChIKey: SNNDJIHQXIKSAA-LZSHCIMRSA-N
• XLogP: 1.64
• TPSA: 151.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.57
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[2-[(1-hydroxy-4H-quinoxaline-2-carbonyl)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-[(1-hydroxy-4H-quinoxaline-2-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70566203) is (2S,5R,6R)-6-[[2-[(1-hydroxy-4H-quinoxaline-2-carbonyl)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-[(1-hydroxy-4H-quinoxaline-2-carbonyl)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-[(1-hydroxy-4H-quinoxaline-2-carbonyl)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(NC(=O)C3=CNc4ccccc4N3O)c3ccccc3)C(=O)N2[C@H]1C(=O)O.

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

The InChIKey is SNNDJIHQXIKSAA-LZSHCIMRSA-N. The full InChI is InChI=1S/C25H25N5O6S/c1-25(2)19(24(34)35)29-22(33)18(23(29)37-25)28-21(32)17(13-8-4-3-5-9-13)27-20(31)16-12-26-14-10-6-7-11-15(14)30(16)36/h3-12,17-19,23,26,36H,1-2H3,(H,27,31)(H,28,32)(H,34,35)/t17?,18-,19+,23-/m1/s1.

What are the key properties of (2S,5R,6R)-6-[[2-[(1-hydroxy-4H-quinoxaline-2-carbonyl)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-[(1-hydroxy-4H-quinoxaline-2-carbonyl)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 523.57 g/mol, XLogP of 1.64, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-[[2-[(1-hydroxy-4H-quinoxaline-2-carbonyl)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 70566203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).