3-cyanopropyl (2S,5R,6R)-6-[(3R)-3-amino-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C21H25N3O4S — CID 161134395

About 3-cyanopropyl (2S,5R,6R)-6-[(3R)-3-amino-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

3-cyanopropyl (2S,5R,6R)-6-[(3R)-3-amino-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 161134395) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 3-cyanopropyl (2S,5R,6R)-6-[(3R)-3-amino-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: 3-cyanopropyl (2S,5R,6R)-6-[(3R)-3-amino-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 161134395
• Molecular Formula: C21H25N3O4S
• Molecular Weight: 415.52 g/mol
• Exact Mass: 415.16
• IUPAC Name: 3-cyanopropyl (2S,5R,6R)-6-[(3R)-3-amino-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)S[C@@H]2[C@H](CC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCCCC#N
• InChI: InChI=1S/C21H25N3O4S/c1-21(2)17(20(27)28-11-7-6-10-22)24-18(26)14(19(24)29-21)12-15(25)16(23)13-8-4-3-5-9-13/h3-5,8-9,14,16-17,19H,6-7,11-12,23H2,1-2H3/t14-,16-,17+,19-/m1/s1
• InChIKey: UMPKLROKVJTGSA-VYCZESIESA-N
• XLogP: 2.17
• TPSA: 113.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.52
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl (2S,5R,6R)-6-[(3R)-3-amino-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of 3-cyanopropyl (2S,5R,6R)-6-[(3R)-3-amino-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 161134395) is 3-cyanopropyl (2S,5R,6R)-6-[(3R)-3-amino-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for 3-cyanopropyl (2S,5R,6R)-6-[(3R)-3-amino-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for 3-cyanopropyl (2S,5R,6R)-6-[(3R)-3-amino-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@H](CC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCCCC#N.

What is the InChIKey of 3-cyanopropyl (2S,5R,6R)-6-[(3R)-3-amino-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is UMPKLROKVJTGSA-VYCZESIESA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-21(2)17(20(27)28-11-7-6-10-22)24-18(26)14(19(24)29-21)12-15(25)16(23)13-8-4-3-5-9-13/h3-5,8-9,14,16-17,19H,6-7,11-12,23H2,1-2H3/t14-,16-,17+,19-/m1/s1.

What are the key properties of 3-cyanopropyl (2S,5R,6R)-6-[(3R)-3-amino-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

3-cyanopropyl (2S,5R,6R)-6-[(3R)-3-amino-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 415.52 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyanopropyl (2S,5R,6R)-6-[(3R)-3-amino-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 161134395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).