(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide

C19H23N3O3S — CID 165367095

About (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide

(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide (PubChem CID 165367095) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
• PubChem CID: 165367095
• Molecular Formula: C19H23N3O3S
• Molecular Weight: 373.48 g/mol
• Exact Mass: 373.15
• IUPAC Name: (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
• SMILES: C=CCNC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C
• InChI: InChI=1S/C19H23N3O3S/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/h4-9,14-15,18H,1,10-11H2,2-3H3,(H,20,24)(H,21,23)/t14-,15+,18-/m1/s1
• InChIKey: YJJSJKVOMMFFDL-RVKKMQEKSA-N
• XLogP: 1.08
• 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	373.48
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide?

The IUPAC name of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide (CID 165367095) is (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide.

What is the SMILES notation for (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide?

The canonical SMILES for (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide is C=CCNC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C.

What is the InChIKey of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide?

The InChIKey is YJJSJKVOMMFFDL-RVKKMQEKSA-N. The full InChI is InChI=1S/C19H23N3O3S/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/h4-9,14-15,18H,1,10-11H2,2-3H3,(H,20,24)(H,21,23)/t14-,15+,18-/m1/s1.

What are the key properties of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide?

(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide has a molecular weight of 373.48 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide is sourced from PubChem (CID 165367095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).