(2S,5R,6S)-6-acetyl-6-[2-(2-methoxyphenoxy)decanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C27H38N2O7S — CID 22790999

About (2S,5R,6S)-6-acetyl-6-[2-(2-methoxyphenoxy)decanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6S)-6-acetyl-6-[2-(2-methoxyphenoxy)decanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 22790999) has the molecular formula C27H38N2O7S and a molecular weight of 534.68 g/mol. Its IUPAC name is (2S,5R,6S)-6-acetyl-6-[2-(2-methoxyphenoxy)decanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6S)-6-acetyl-6-[2-(2-methoxyphenoxy)decanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 22790999
• Molecular Formula: C27H38N2O7S
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.24
• IUPAC Name: (2S,5R,6S)-6-acetyl-6-[2-(2-methoxyphenoxy)decanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CCCCCCCCC(Oc1ccccc1OC)C(=O)N[C@@]1(C(C)=O)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
• InChI: InChI=1S/C27H38N2O7S/c1-6-7-8-9-10-11-16-20(36-19-15-13-12-14-18(19)35-5)22(31)28-27(17(2)30)24(34)29-21(23(32)33)26(3,4)37-25(27)29/h12-15,20-21,25H,6-11,16H2,1-5H3,(H,28,31)(H,32,33)/t20?,21-,25+,27-/m0/s1
• InChIKey: WPCXVQBYWKPXAU-XIBQAUCFSA-N
• XLogP: 3.78
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-6-acetyl-6-[2-(2-methoxyphenoxy)decanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,5R,6S)-6-acetyl-6-[2-(2-methoxyphenoxy)decanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 22790999) is (2S,5R,6S)-6-acetyl-6-[2-(2-methoxyphenoxy)decanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,5R,6S)-6-acetyl-6-[2-(2-methoxyphenoxy)decanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R,6S)-6-acetyl-6-[2-(2-methoxyphenoxy)decanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CCCCCCCCC(Oc1ccccc1OC)C(=O)N[C@@]1(C(C)=O)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21.

What is the InChIKey of (2S,5R,6S)-6-acetyl-6-[2-(2-methoxyphenoxy)decanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is WPCXVQBYWKPXAU-XIBQAUCFSA-N. The full InChI is InChI=1S/C27H38N2O7S/c1-6-7-8-9-10-11-16-20(36-19-15-13-12-14-18(19)35-5)22(31)28-27(17(2)30)24(34)29-21(23(32)33)26(3,4)37-25(27)29/h12-15,20-21,25H,6-11,16H2,1-5H3,(H,28,31)(H,32,33)/t20?,21-,25+,27-/m0/s1.

What are the key properties of (2S,5R,6S)-6-acetyl-6-[2-(2-methoxyphenoxy)decanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R,6S)-6-acetyl-6-[2-(2-methoxyphenoxy)decanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 534.68 g/mol, XLogP of 3.78, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6S)-6-acetyl-6-[2-(2-methoxyphenoxy)decanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 22790999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).