3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-propyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide

C19H25N3O3S — CID 13241760

About 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-propyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide

3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-propyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide (PubChem CID 13241760) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-propyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide.

Molecular Properties

• Compound Name: 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-propyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
• PubChem CID: 13241760
• Molecular Formula: C19H25N3O3S
• Molecular Weight: 375.49 g/mol
• Exact Mass: 375.16
• IUPAC Name: 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-propyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
• SMILES: CCCNC(=O)C1N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1(C)C
• InChI: InChI=1S/C19H25N3O3S/c1-4-10-20-16(24)15-19(2,3)26-18-14(17(25)22(15)18)21-13(23)11-12-8-6-5-7-9-12/h5-9,14-15,18H,4,10-11H2,1-3H3,(H,20,24)(H,21,23)
• InChIKey: MMBUCVYZVWXLFW-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.49
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-propyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide?

The IUPAC name of 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-propyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide (CID 13241760) is 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-propyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide.

What is the SMILES notation for 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-propyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide?

The canonical SMILES for 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-propyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide is CCCNC(=O)C1N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1(C)C.

What is the InChIKey of 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-propyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide?

The InChIKey is MMBUCVYZVWXLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-4-10-20-16(24)15-19(2,3)26-18-14(17(25)22(15)18)21-13(23)11-12-8-6-5-7-9-12/h5-9,14-15,18H,4,10-11H2,1-3H3,(H,20,24)(H,21,23).

What are the key properties of 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-propyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide?

3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-propyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide has a molecular weight of 375.49 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-propyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide is sourced from PubChem (CID 13241760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).