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

C20H25N5O5S — CID 22789075

About (2S,5R,6R)-6-[[2-[(3-amino-3-imino-2-methylpropanoyl)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-[(3-amino-3-imino-2-methylpropanoyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 22789075) has the molecular formula C20H25N5O5S and a molecular weight of 447.52 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[2-[(3-amino-3-imino-2-methylpropanoyl)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-[(3-amino-3-imino-2-methylpropanoyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 22789075
• Molecular Formula: C20H25N5O5S
• Molecular Weight: 447.52 g/mol
• Exact Mass: 447.16
• IUPAC Name: (2S,5R,6R)-6-[[2-[(3-amino-3-imino-2-methylpropanoyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: [H]/N=C(\N)C(C)C(=O)NC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H25N5O5S/c1-9(14(21)22)15(26)23-11(10-7-5-4-6-8-10)16(27)24-12-17(28)25-13(19(29)30)20(2,3)31-18(12)25/h4-9,11-13,18H,1-3H3,(H3,21,22)(H,23,26)(H,24,27)(H,29,30)/t9?,11?,12-,13+,18-/m1/s1
• InChIKey: ICWDEPMPTRTPIT-AQUXAJRDSA-N
• XLogP: 0.05
• TPSA: 165.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.52
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[2-[(3-amino-3-imino-2-methylpropanoyl)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-[(3-amino-3-imino-2-methylpropanoyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 22789075) is (2S,5R,6R)-6-[[2-[(3-amino-3-imino-2-methylpropanoyl)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-[(3-amino-3-imino-2-methylpropanoyl)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-[(3-amino-3-imino-2-methylpropanoyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is [H]/N=C(\N)C(C)C(=O)NC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1.

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

The InChIKey is ICWDEPMPTRTPIT-AQUXAJRDSA-N. The full InChI is InChI=1S/C20H25N5O5S/c1-9(14(21)22)15(26)23-11(10-7-5-4-6-8-10)16(27)24-12-17(28)25-13(19(29)30)20(2,3)31-18(12)25/h4-9,11-13,18H,1-3H3,(H3,21,22)(H,23,26)(H,24,27)(H,29,30)/t9?,11?,12-,13+,18-/m1/s1.

What are the key properties of (2S,5R,6R)-6-[[2-[(3-amino-3-imino-2-methylpropanoyl)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-[(3-amino-3-imino-2-methylpropanoyl)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 447.52 g/mol, XLogP of 0.05, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-[[2-[(3-amino-3-imino-2-methylpropanoyl)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 22789075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).