(3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C24H23N3O7S — CID 54479043

About (3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 54479043) has the molecular formula C24H23N3O7S and a molecular weight of 497.53 g/mol. Its IUPAC name is (3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: (3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 54479043
• Molecular Formula: C24H23N3O7S
• Molecular Weight: 497.53 g/mol
• Exact Mass: 497.13
• IUPAC Name: (3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)C(N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc21
• InChI: InChI=1S/C24H23N3O7S/c1-24(2)17(22(32)34-23-14-6-4-3-5-13(14)21(31)33-23)27-19(30)16(20(27)35-24)26-18(29)15(25)11-7-9-12(28)10-8-11/h3-10,15-17,20,23,28H,25H2,1-2H3,(H,26,29)/t15?,16-,17+,20-,23?/m1/s1
• InChIKey: XNRJHLPKUBVNBI-XDBZAZGESA-N
• XLogP: 1.35
• TPSA: 148.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.53
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of (3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 54479043) is (3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for (3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for (3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@H](NC(=O)C(N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc21.

What is the InChIKey of (3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is XNRJHLPKUBVNBI-XDBZAZGESA-N. The full InChI is InChI=1S/C24H23N3O7S/c1-24(2)17(22(32)34-23-14-6-4-3-5-13(14)21(31)33-23)27-19(30)16(20(27)35-24)26-18(29)15(25)11-7-9-12(28)10-8-11/h3-10,15-17,20,23,28H,25H2,1-2H3,(H,26,29)/t15?,16-,17+,20-,23?/m1/s1.

What are the key properties of (3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

(3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 497.53 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 54479043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).