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

C23H24N2O6S — CID 170455969

IUPAC(2S,5R,6R)-6-[acetyl-(2-ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCOc1ccc2ccccc2c1C(=O)N(C(C)=O)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIInChI=1S/C23H24N2O6S/c1-5-31-15-11-10-13-8-6-7-9-14(13)16(15)19(27)24(12(2)26)17-20(28)25-18(22(29)30)23(3,4)32-21(17)25/h6-11,17-18,21H,5H2,1-4H3,(H,29,30)/t17-,18+,21-/m1/s1
InChIKeyVTXGSKJXCUKALH-LVCYWYKZSA-N
MW456.52 g/mol
LogP2.74
Rot. Bonds5

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

(2S,5R,6R)-6-[acetyl-(2-ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 170455969) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is (2S,5R,6R)-6-[acetyl-(2-ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-[acetyl-(2-ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID170455969
Molecular FormulaC23H24N2O6S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC Name(2S,5R,6R)-6-[acetyl-(2-ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCOc1ccc2ccccc2c1C(=O)N(C(C)=O)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIInChI=1S/C23H24N2O6S/c1-5-31-15-11-10-13-8-6-7-9-14(13)16(15)19(27)24(12(2)26)17-20(28)25-18(22(29)30)23(3,4)32-21(17)25/h6-11,17-18,21H,5H2,1-4H3,(H,29,30)/t17-,18+,21-/m1/s1
InChIKeyVTXGSKJXCUKALH-LVCYWYKZSA-N
XLogP2.74
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,5R,6R)-6-[acetyl-(2-ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[acetyl-(2-ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-[acetyl-(2-ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 170455969) is (2S,5R,6R)-6-[acetyl-(2-ethoxynaphthalene-1-carbonyl)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,6R)-6-[acetyl-(2-ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-[acetyl-(2-ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CCOc1ccc2ccccc2c1C(=O)N(C(C)=O)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.
What is the InChIKey of (2S,5R,6R)-6-[acetyl-(2-ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is VTXGSKJXCUKALH-LVCYWYKZSA-N. The full InChI is InChI=1S/C23H24N2O6S/c1-5-31-15-11-10-13-8-6-7-9-14(13)16(15)19(27)24(12(2)26)17-20(28)25-18(22(29)30)23(3,4)32-21(17)25/h6-11,17-18,21H,5H2,1-4H3,(H,29,30)/t17-,18+,21-/m1/s1.
What are the key properties of (2S,5R,6R)-6-[acetyl-(2-ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-[acetyl-(2-ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 456.52 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[acetyl-(2-ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 170455969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).