(2S,5R)-6-[[3-ethoxy-2-(2-ethyl-5-methyl-4-oxo-1-pyridinyl)-3-oxopropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C21H27N3O7S — CID 70625859

About (2S,5R)-6-[[3-ethoxy-2-(2-ethyl-5-methyl-4-oxo-1-pyridinyl)-3-oxopropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R)-6-[[3-ethoxy-2-(2-ethyl-5-methyl-4-oxo-1-pyridinyl)-3-oxopropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70625859) has the molecular formula C21H27N3O7S and a molecular weight of 465.53 g/mol. Its IUPAC name is (2S,5R)-6-[[3-ethoxy-2-(2-ethyl-5-methyl-4-oxo-1-pyridinyl)-3-oxopropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R)-6-[[3-ethoxy-2-(2-ethyl-5-methyl-4-oxo-1-pyridinyl)-3-oxopropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 70625859
• Molecular Formula: C21H27N3O7S
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.16
• IUPAC Name: (2S,5R)-6-[[3-ethoxy-2-(2-ethyl-5-methyl-4-oxo-1-pyridinyl)-3-oxopropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CCOC(=O)C(C(=O)NC1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)n1cc(C)c(=O)cc1CC
• InChI: InChI=1S/C21H27N3O7S/c1-6-11-8-12(25)10(3)9-23(11)14(20(30)31-7-2)16(26)22-13-17(27)24-15(19(28)29)21(4,5)32-18(13)24/h8-9,13-15,18H,6-7H2,1-5H3,(H,22,26)(H,28,29)/t13?,14?,15-,18+/m0/s1
• InChIKey: WUCAJPRECGOEPL-ZUBZBLCWSA-N
• XLogP: 0.46
• TPSA: 135.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-[[3-ethoxy-2-(2-ethyl-5-methyl-4-oxo-1-pyridinyl)-3-oxopropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,5R)-6-[[3-ethoxy-2-(2-ethyl-5-methyl-4-oxo-1-pyridinyl)-3-oxopropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70625859) is (2S,5R)-6-[[3-ethoxy-2-(2-ethyl-5-methyl-4-oxo-1-pyridinyl)-3-oxopropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,5R)-6-[[3-ethoxy-2-(2-ethyl-5-methyl-4-oxo-1-pyridinyl)-3-oxopropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R)-6-[[3-ethoxy-2-(2-ethyl-5-methyl-4-oxo-1-pyridinyl)-3-oxopropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CCOC(=O)C(C(=O)NC1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)n1cc(C)c(=O)cc1CC.

What is the InChIKey of (2S,5R)-6-[[3-ethoxy-2-(2-ethyl-5-methyl-4-oxo-1-pyridinyl)-3-oxopropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is WUCAJPRECGOEPL-ZUBZBLCWSA-N. The full InChI is InChI=1S/C21H27N3O7S/c1-6-11-8-12(25)10(3)9-23(11)14(20(30)31-7-2)16(26)22-13-17(27)24-15(19(28)29)21(4,5)32-18(13)24/h8-9,13-15,18H,6-7H2,1-5H3,(H,22,26)(H,28,29)/t13?,14?,15-,18+/m0/s1.

What are the key properties of (2S,5R)-6-[[3-ethoxy-2-(2-ethyl-5-methyl-4-oxo-1-pyridinyl)-3-oxopropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R)-6-[[3-ethoxy-2-(2-ethyl-5-methyl-4-oxo-1-pyridinyl)-3-oxopropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 465.53 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-6-[[3-ethoxy-2-(2-ethyl-5-methyl-4-oxo-1-pyridinyl)-3-oxopropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70625859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).