(2S,5R,6R)-6-[[3-[2-[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-2-yl]-2-oxoacetyl]oxy-3-oxo-2-thiophen-3-ylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C24H25N3O11S3 — CID 88746697

IUPAC(2S,5R,6R)-6-[[3-[2-[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-2-yl]-2-oxoacetyl]oxy-3-oxo-2-thiophen-3-ylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)OC(=O)C(=O)[C@@H]3N4C(=O)C[C@H]4S(=O)(=O)C3(C)C)c3ccsc3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C24H25N3O11S3/c1-23(2)16(20(32)33)27-18(31)13(19(27)40-23)25-17(30)12(9-5-6-39-8-9)21(34)38-22(35)14(29)15-24(3,4)41(36,37)11-7-10(28)26(11)15/h5-6,8,11-13,15-16,19H,7H2,1-4H3,(H,25,30)(H,32,33)/t11-,12?,13-,15+,16+,19-/m1/s1
InChIKeySBEXLWHQRJZKKR-OQTWMEQESA-N
MW627.68 g/mol
LogP-0.76
Rot. Bonds7

About (2S,5R,6R)-6-[[3-[2-[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-2-yl]-2-oxoacetyl]oxy-3-oxo-2-thiophen-3-ylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[[3-[2-[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-2-yl]-2-oxoacetyl]oxy-3-oxo-2-thiophen-3-ylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 88746697) has the molecular formula C24H25N3O11S3 and a molecular weight of 627.68 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[3-[2-[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-2-yl]-2-oxoacetyl]oxy-3-oxo-2-thiophen-3-ylpropanoyl]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-[[3-[2-[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-2-yl]-2-oxoacetyl]oxy-3-oxo-2-thiophen-3-ylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID88746697
Molecular FormulaC24H25N3O11S3
Molecular Weight627.68 g/mol
Exact Mass627.07
IUPAC Name(2S,5R,6R)-6-[[3-[2-[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-2-yl]-2-oxoacetyl]oxy-3-oxo-2-thiophen-3-ylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)OC(=O)C(=O)[C@@H]3N4C(=O)C[C@H]4S(=O)(=O)C3(C)C)c3ccsc3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C24H25N3O11S3/c1-23(2)16(20(32)33)27-18(31)13(19(27)40-23)25-17(30)12(9-5-6-39-8-9)21(34)38-22(35)14(29)15-24(3,4)41(36,37)11-7-10(28)26(11)15/h5-6,8,11-13,15-16,19H,7H2,1-4H3,(H,25,30)(H,32,33)/t11-,12?,13-,15+,16+,19-/m1/s1
InChIKeySBEXLWHQRJZKKR-OQTWMEQESA-N
XLogP-0.76
TPSA201.60 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.68
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S,5R,6R)-6-[[3-[2-[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-2-yl]-2-oxoacetyl]oxy-3-oxo-2-thiophen-3-ylpropanoyl]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-[[3-[2-[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-2-yl]-2-oxoacetyl]oxy-3-oxo-2-thiophen-3-ylpropanoyl]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-[[3-[2-[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-2-yl]-2-oxoacetyl]oxy-3-oxo-2-thiophen-3-ylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 88746697) is (2S,5R,6R)-6-[[3-[2-[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-2-yl]-2-oxoacetyl]oxy-3-oxo-2-thiophen-3-ylpropanoyl]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-[[3-[2-[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-2-yl]-2-oxoacetyl]oxy-3-oxo-2-thiophen-3-ylpropanoyl]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-[[3-[2-[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-2-yl]-2-oxoacetyl]oxy-3-oxo-2-thiophen-3-ylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)OC(=O)C(=O)[C@@H]3N4C(=O)C[C@H]4S(=O)(=O)C3(C)C)c3ccsc3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,5R,6R)-6-[[3-[2-[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-2-yl]-2-oxoacetyl]oxy-3-oxo-2-thiophen-3-ylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is SBEXLWHQRJZKKR-OQTWMEQESA-N. The full InChI is InChI=1S/C24H25N3O11S3/c1-23(2)16(20(32)33)27-18(31)13(19(27)40-23)25-17(30)12(9-5-6-39-8-9)21(34)38-22(35)14(29)15-24(3,4)41(36,37)11-7-10(28)26(11)15/h5-6,8,11-13,15-16,19H,7H2,1-4H3,(H,25,30)(H,32,33)/t11-,12?,13-,15+,16+,19-/m1/s1.
What are the key properties of (2S,5R,6R)-6-[[3-[2-[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-2-yl]-2-oxoacetyl]oxy-3-oxo-2-thiophen-3-ylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-[[3-[2-[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-2-yl]-2-oxoacetyl]oxy-3-oxo-2-thiophen-3-ylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 627.68 g/mol, XLogP of -0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[[3-[2-[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-2-yl]-2-oxoacetyl]oxy-3-oxo-2-thiophen-3-ylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 88746697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).