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

C24H23N3O6S — CID 11979863

IUPAC(3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)C(N)c3ccccc3)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc21
InChIInChI=1S/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)/t15?,16-,17+,20-,23?/m1/s1
InChIKeySOROUYSPFADXSN-XDBZAZGESA-N
MW481.53 g/mol
LogP1.65
Rot. Bonds5

About (3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)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-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 11979863) has the molecular formula C24H23N3O6S and a molecular weight of 481.53 g/mol. Its IUPAC name is (3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)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-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID11979863
Molecular FormulaC24H23N3O6S
Molecular Weight481.53 g/mol
Exact Mass481.13
IUPAC Name(3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)C(N)c3ccccc3)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc21
InChIInChI=1S/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)/t15?,16-,17+,20-,23?/m1/s1
InChIKeySOROUYSPFADXSN-XDBZAZGESA-N
XLogP1.65
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)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-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 11979863) is (3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)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-phenylacetyl)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-phenylacetyl)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)c3ccccc3)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-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is SOROUYSPFADXSN-XDBZAZGESA-N. The full InChI is InChI=1S/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)/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-phenylacetyl)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-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 481.53 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 11979863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).