(5R)-3-(methoxymethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-2-(2,2,2-trichloroethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C19H21Cl3N2O5S — CID 70595875

About (5R)-3-(methoxymethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-2-(2,2,2-trichloroethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(5R)-3-(methoxymethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-2-(2,2,2-trichloroethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70595875) has the molecular formula C19H21Cl3N2O5S and a molecular weight of 495.81 g/mol. Its IUPAC name is (5R)-3-(methoxymethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-2-(2,2,2-trichloroethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R)-3-(methoxymethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-2-(2,2,2-trichloroethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 70595875
• Molecular Formula: C19H21Cl3N2O5S
• Molecular Weight: 495.81 g/mol
• Exact Mass: 494.02
• IUPAC Name: (5R)-3-(methoxymethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-2-(2,2,2-trichloroethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: COCC1(C)S[C@@H]2C(NC(=O)Cc3ccccc3)C(=O)N2C1(CC(Cl)(Cl)Cl)C(=O)O
• InChI: InChI=1S/C19H21Cl3N2O5S/c1-17(10-29-2)18(16(27)28,9-19(20,21)22)24-14(26)13(15(24)30-17)23-12(25)8-11-6-4-3-5-7-11/h3-7,13,15H,8-10H2,1-2H3,(H,23,25)(H,27,28)/t13?,15-,17?,18?/m1/s1
• InChIKey: AYQMTVKIHLQZHT-HHDTWPFCSA-N
• XLogP: 2.62
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.81
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-3-(methoxymethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-2-(2,2,2-trichloroethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (5R)-3-(methoxymethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-2-(2,2,2-trichloroethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70595875) is (5R)-3-(methoxymethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-2-(2,2,2-trichloroethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (5R)-3-(methoxymethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-2-(2,2,2-trichloroethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (5R)-3-(methoxymethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-2-(2,2,2-trichloroethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is COCC1(C)S[C@@H]2C(NC(=O)Cc3ccccc3)C(=O)N2C1(CC(Cl)(Cl)Cl)C(=O)O.

What is the InChIKey of (5R)-3-(methoxymethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-2-(2,2,2-trichloroethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is AYQMTVKIHLQZHT-HHDTWPFCSA-N. The full InChI is InChI=1S/C19H21Cl3N2O5S/c1-17(10-29-2)18(16(27)28,9-19(20,21)22)24-14(26)13(15(24)30-17)23-12(25)8-11-6-4-3-5-7-11/h3-7,13,15H,8-10H2,1-2H3,(H,23,25)(H,27,28)/t13?,15-,17?,18?/m1/s1.

What are the key properties of (5R)-3-(methoxymethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-2-(2,2,2-trichloroethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(5R)-3-(methoxymethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-2-(2,2,2-trichloroethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 495.81 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-(methoxymethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-2-(2,2,2-trichloroethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70595875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).