(2S,5R)-3,3-dimethyl-7-oxo-6-[[2-[[(E)-4-oxo-4-propoxybut-2-en-2-yl]amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C23H29N3O6S — CID 70508055

About (2S,5R)-3,3-dimethyl-7-oxo-6-[[2-[[(E)-4-oxo-4-propoxybut-2-en-2-yl]amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R)-3,3-dimethyl-7-oxo-6-[[2-[[(E)-4-oxo-4-propoxybut-2-en-2-yl]amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70508055) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is (2S,5R)-3,3-dimethyl-7-oxo-6-[[2-[[(E)-4-oxo-4-propoxybut-2-en-2-yl]amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R)-3,3-dimethyl-7-oxo-6-[[2-[[(E)-4-oxo-4-propoxybut-2-en-2-yl]amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 70508055
• Molecular Formula: C23H29N3O6S
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.18
• IUPAC Name: (2S,5R)-3,3-dimethyl-7-oxo-6-[[2-[[(E)-4-oxo-4-propoxybut-2-en-2-yl]amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CCCOC(=O)/C=C(\C)NC(C(=O)NC1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1
• InChI: InChI=1S/C23H29N3O6S/c1-5-11-32-15(27)12-13(2)24-16(14-9-7-6-8-10-14)19(28)25-17-20(29)26-18(22(30)31)23(3,4)33-21(17)26/h6-10,12,16-18,21,24H,5,11H2,1-4H3,(H,25,28)(H,30,31)/b13-12+/t16?,17?,18-,21+/m0/s1
• InChIKey: VOGDYQMYBOBWEI-DSPWDYMFSA-N
• XLogP: 1.81
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-3,3-dimethyl-7-oxo-6-[[2-[[(E)-4-oxo-4-propoxybut-2-en-2-yl]amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,5R)-3,3-dimethyl-7-oxo-6-[[2-[[(E)-4-oxo-4-propoxybut-2-en-2-yl]amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70508055) is (2S,5R)-3,3-dimethyl-7-oxo-6-[[2-[[(E)-4-oxo-4-propoxybut-2-en-2-yl]amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,5R)-3,3-dimethyl-7-oxo-6-[[2-[[(E)-4-oxo-4-propoxybut-2-en-2-yl]amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R)-3,3-dimethyl-7-oxo-6-[[2-[[(E)-4-oxo-4-propoxybut-2-en-2-yl]amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CCCOC(=O)/C=C(\C)NC(C(=O)NC1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1.

What is the InChIKey of (2S,5R)-3,3-dimethyl-7-oxo-6-[[2-[[(E)-4-oxo-4-propoxybut-2-en-2-yl]amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is VOGDYQMYBOBWEI-DSPWDYMFSA-N. The full InChI is InChI=1S/C23H29N3O6S/c1-5-11-32-15(27)12-13(2)24-16(14-9-7-6-8-10-14)19(28)25-17-20(29)26-18(22(30)31)23(3,4)33-21(17)26/h6-10,12,16-18,21,24H,5,11H2,1-4H3,(H,25,28)(H,30,31)/b13-12+/t16?,17?,18-,21+/m0/s1.

What are the key properties of (2S,5R)-3,3-dimethyl-7-oxo-6-[[2-[[(E)-4-oxo-4-propoxybut-2-en-2-yl]amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R)-3,3-dimethyl-7-oxo-6-[[2-[[(E)-4-oxo-4-propoxybut-2-en-2-yl]amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 475.57 g/mol, XLogP of 1.81, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-3,3-dimethyl-7-oxo-6-[[2-[[(E)-4-oxo-4-propoxybut-2-en-2-yl]amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70508055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).