(5R)-6-[[3-(3,4-dimethylphenoxy)-3-oxo-2-phenylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;triethylazanium

C31H41N3O6S — CID 131711638

About (5R)-6-[[3-(3,4-dimethylphenoxy)-3-oxo-2-phenylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;triethylazanium

(5R)-6-[[3-(3,4-dimethylphenoxy)-3-oxo-2-phenylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;triethylazanium (PubChem CID 131711638) has the molecular formula C31H41N3O6S and a molecular weight of 583.75 g/mol. Its IUPAC name is (5R)-6-[[3-(3,4-dimethylphenoxy)-3-oxo-2-phenylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;triethylazanium.

Molecular Properties

• Compound Name: (5R)-6-[[3-(3,4-dimethylphenoxy)-3-oxo-2-phenylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;triethylazanium
• PubChem CID: 131711638
• Molecular Formula: C31H41N3O6S
• Molecular Weight: 583.75 g/mol
• Exact Mass: 583.27
• IUPAC Name: (5R)-6-[[3-(3,4-dimethylphenoxy)-3-oxo-2-phenylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;triethylazanium
• SMILES: CC[NH+](CC)CC.Cc1ccc(OC(=O)C(C(=O)NC2C(=O)N3C(C(=O)[O-])C(C)(C)S[C@H]23)c2ccccc2)cc1C
• InChI: InChI=1S/C25H26N2O6S.C6H15N/c1-13-10-11-16(12-14(13)2)33-24(32)17(15-8-6-5-7-9-15)20(28)26-18-21(29)27-19(23(30)31)25(3,4)34-22(18)27;1-4-7(5-2)6-3/h5-12,17-19,22H,1-4H3,(H,26,28)(H,30,31);4-6H2,1-3H3/t17?,18?,19?,22-;/m1./s1
• InChIKey: QMDHPGHXESJQOP-PTNLIECYSA-N
• XLogP: 1.22
• TPSA: 120.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.75
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5R)-6-[[3-(3,4-dimethylphenoxy)-3-oxo-2-phenylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;triethylazanium (CID 131711638) is (5R)-6-[[3-(3,4-dimethylphenoxy)-3-oxo-2-phenylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;triethylazanium.

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

The canonical SMILES for (5R)-6-[[3-(3,4-dimethylphenoxy)-3-oxo-2-phenylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;triethylazanium is CC[NH+](CC)CC.Cc1ccc(OC(=O)C(C(=O)NC2C(=O)N3C(C(=O)[O-])C(C)(C)S[C@H]23)c2ccccc2)cc1C.

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

The InChIKey is QMDHPGHXESJQOP-PTNLIECYSA-N. The full InChI is InChI=1S/C25H26N2O6S.C6H15N/c1-13-10-11-16(12-14(13)2)33-24(32)17(15-8-6-5-7-9-15)20(28)26-18-21(29)27-19(23(30)31)25(3,4)34-22(18)27;1-4-7(5-2)6-3/h5-12,17-19,22H,1-4H3,(H,26,28)(H,30,31);4-6H2,1-3H3/t17?,18?,19?,22-;/m1./s1.

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

(5R)-6-[[3-(3,4-dimethylphenoxy)-3-oxo-2-phenylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;triethylazanium has a molecular weight of 583.75 g/mol, XLogP of 1.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-6-[[3-(3,4-dimethylphenoxy)-3-oxo-2-phenylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;triethylazanium is sourced from PubChem (CID 131711638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).