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

C20H25N5O5S — CID 22801740

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

(2S,5R)-2-[[2-[[2-(1-aminoethylideneamino)acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 22801740) has the molecular formula C20H25N5O5S and a molecular weight of 447.52 g/mol. Its IUPAC name is (2S,5R)-2-[[2-[[2-(1-aminoethylideneamino)acetyl]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)-2-[[2-[[2-(1-aminoethylideneamino)acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 22801740
• Molecular Formula: C20H25N5O5S
• Molecular Weight: 447.52 g/mol
• Exact Mass: 447.16
• IUPAC Name: (2S,5R)-2-[[2-[[2-(1-aminoethylideneamino)acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: C/C(N)=N\CC(=O)NC(C(=O)N[C@@]1(C(=O)O)N2C(=O)C[C@H]2SC1(C)C)c1ccccc1
• InChI: InChI=1S/C20H25N5O5S/c1-11(21)22-10-13(26)23-16(12-7-5-4-6-8-12)17(28)24-20(18(29)30)19(2,3)31-15-9-14(27)25(15)20/h4-8,15-16H,9-10H2,1-3H3,(H2,21,22)(H,23,26)(H,24,28)(H,29,30)/t15-,16?,20+/m1/s1
• InChIKey: MVRZPIYSDGQFMQ-YREILILBSA-N
• XLogP: 0.20
• TPSA: 154.19 Ų
• H-Bond Donors: 4
• 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	0.20
H-Bond Donors ≤ 5	4
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)-2-[[2-[[2-(1-aminoethylideneamino)acetyl]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)-2-[[2-[[2-(1-aminoethylideneamino)acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 22801740) is (2S,5R)-2-[[2-[[2-(1-aminoethylideneamino)acetyl]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)-2-[[2-[[2-(1-aminoethylideneamino)acetyl]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)-2-[[2-[[2-(1-aminoethylideneamino)acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C/C(N)=N\CC(=O)NC(C(=O)N[C@@]1(C(=O)O)N2C(=O)C[C@H]2SC1(C)C)c1ccccc1.

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

The InChIKey is MVRZPIYSDGQFMQ-YREILILBSA-N. The full InChI is InChI=1S/C20H25N5O5S/c1-11(21)22-10-13(26)23-16(12-7-5-4-6-8-12)17(28)24-20(18(29)30)19(2,3)31-15-9-14(27)25(15)20/h4-8,15-16H,9-10H2,1-3H3,(H2,21,22)(H,23,26)(H,24,28)(H,29,30)/t15-,16?,20+/m1/s1.

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

(2S,5R)-2-[[2-[[2-(1-aminoethylideneamino)acetyl]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 0.20, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-2-[[2-[[2-(1-aminoethylideneamino)acetyl]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 22801740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).