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

C21H23N5O7S — CID 85103961

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

6-[[2-[(2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 85103961) has the molecular formula C21H23N5O7S and a molecular weight of 489.51 g/mol. Its IUPAC name is 6-[[2-[(2,3-dioxopiperazine-1-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: 6-[[2-[(2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 85103961
• Molecular Formula: C21H23N5O7S
• Molecular Weight: 489.51 g/mol
• Exact Mass: 489.13
• IUPAC Name: 6-[[2-[(2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC1(C)SC2C(NC(=O)C(NC(=O)N3CCNC(=O)C3=O)c3ccccc3)C(=O)N2C1C(=O)O
• InChI: InChI=1S/C21H23N5O7S/c1-21(2)13(19(31)32)26-16(29)12(18(26)34-21)23-14(27)11(10-6-4-3-5-7-10)24-20(33)25-9-8-22-15(28)17(25)30/h3-7,11-13,18H,8-9H2,1-2H3,(H,22,28)(H,23,27)(H,24,33)(H,31,32)
• InChIKey: MKBNTPDMOZKDSO-UHFFFAOYSA-N
• XLogP: -0.97
• TPSA: 165.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.51
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	4
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 6-[[2-[(2,3-dioxopiperazine-1-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 6-[[2-[(2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 85103961) is 6-[[2-[(2,3-dioxopiperazine-1-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 6-[[2-[(2,3-dioxopiperazine-1-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 6-[[2-[(2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)SC2C(NC(=O)C(NC(=O)N3CCNC(=O)C3=O)c3ccccc3)C(=O)N2C1C(=O)O.

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

The InChIKey is MKBNTPDMOZKDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O7S/c1-21(2)13(19(31)32)26-16(29)12(18(26)34-21)23-14(27)11(10-6-4-3-5-7-10)24-20(33)25-9-8-22-15(28)17(25)30/h3-7,11-13,18H,8-9H2,1-2H3,(H,22,28)(H,23,27)(H,24,33)(H,31,32).

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

6-[[2-[(2,3-dioxopiperazine-1-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 489.51 g/mol, XLogP of -0.97, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[(2,3-dioxopiperazine-1-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 85103961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).