2-[[1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

C19H29N3O7S — CID 4965068

About 2-[[1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

2-[[1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 4965068) has the molecular formula C19H29N3O7S and a molecular weight of 443.52 g/mol. Its IUPAC name is 2-[[1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
• PubChem CID: 4965068
• Molecular Formula: C19H29N3O7S
• Molecular Weight: 443.52 g/mol
• Exact Mass: 443.17
• IUPAC Name: 2-[[1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C1CCCN1C(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C)C(=O)O
• InChI: InChI=1S/C19H29N3O7S/c1-10(2)8-11(18(26)27)20-16(24)12-6-5-7-21(12)17(25)15-19(3,4)30(28,29)14-9-13(23)22(14)15/h10-12,14-15H,5-9H2,1-4H3,(H,20,24)(H,26,27)
• InChIKey: PEMCASYPJPGLHS-UHFFFAOYSA-N
• XLogP: -0.27
• TPSA: 141.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.52
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (CID 4965068) is 2-[[1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C1CCCN1C(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C)C(=O)O.

What is the InChIKey of 2-[[1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?

The InChIKey is PEMCASYPJPGLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O7S/c1-10(2)8-11(18(26)27)20-16(24)12-6-5-7-21(12)17(25)15-19(3,4)30(28,29)14-9-13(23)22(14)15/h10-12,14-15H,5-9H2,1-4H3,(H,20,24)(H,26,27).

What are the key properties of 2-[[1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?

2-[[1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 443.52 g/mol, XLogP of -0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 4965068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).