3,3-dimethyl-6-[[2-[(4-methyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C22H25N5O7S — CID 13243785

About 3,3-dimethyl-6-[[2-[(4-methyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

3,3-dimethyl-6-[[2-[(4-methyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 13243785) has the molecular formula C22H25N5O7S and a molecular weight of 503.54 g/mol. Its IUPAC name is 3,3-dimethyl-6-[[2-[(4-methyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3,3-dimethyl-6-[[2-[(4-methyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 13243785
• Molecular Formula: C22H25N5O7S
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.15
• IUPAC Name: 3,3-dimethyl-6-[[2-[(4-methyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)C(=O)C1=O
• InChI: InChI=1S/C22H25N5O7S/c1-22(2)14(20(32)33)27-16(29)13(19(27)35-22)23-15(28)12(11-7-5-4-6-8-11)24-21(34)26-10-9-25(3)17(30)18(26)31/h4-8,12-14,19H,9-10H2,1-3H3,(H,23,28)(H,24,34)(H,32,33)
• InChIKey: JVLJGXUDTPNXKM-UHFFFAOYSA-N
• XLogP: -0.63
• TPSA: 156.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-[[2-[(4-methyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of 3,3-dimethyl-6-[[2-[(4-methyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 13243785) is 3,3-dimethyl-6-[[2-[(4-methyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for 3,3-dimethyl-6-[[2-[(4-methyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for 3,3-dimethyl-6-[[2-[(4-methyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)C(=O)C1=O.

What is the InChIKey of 3,3-dimethyl-6-[[2-[(4-methyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is JVLJGXUDTPNXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O7S/c1-22(2)14(20(32)33)27-16(29)13(19(27)35-22)23-15(28)12(11-7-5-4-6-8-11)24-21(34)26-10-9-25(3)17(30)18(26)31/h4-8,12-14,19H,9-10H2,1-3H3,(H,23,28)(H,24,34)(H,32,33).

What are the key properties of 3,3-dimethyl-6-[[2-[(4-methyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

3,3-dimethyl-6-[[2-[(4-methyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 503.54 g/mol, XLogP of -0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-6-[[2-[(4-methyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 13243785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).