(6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-5-trimethylsilyl-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid

C20H22N2O4SSi — CID 54325284

IUPAC(6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-5-trimethylsilyl-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid
SMILESC[Si](C)(C)C1=CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3S[C@@H]12
InChIInChI=1S/C20H22N2O4SSi/c1-28(2,3)13-10-12-16(20(25)26)22-18(24)15(19(22)27-17(12)13)21-14(23)9-11-7-5-4-6-8-11/h4-8,10,15,17,19H,9H2,1-3H3,(H,21,23)(H,25,26)/t15-,17-,19-/m1/s1
InChIKeySUMCINWTAHWKCB-SZVBFZGTSA-N
MW414.56 g/mol
LogP2.15
Rot. Bonds5

About (6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-5-trimethylsilyl-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid

(6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-5-trimethylsilyl-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid (PubChem CID 54325284) has the molecular formula C20H22N2O4SSi and a molecular weight of 414.56 g/mol. Its IUPAC name is (6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-5-trimethylsilyl-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-5-trimethylsilyl-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid
PubChem CID54325284
Molecular FormulaC20H22N2O4SSi
Molecular Weight414.56 g/mol
Exact Mass414.11
IUPAC Name(6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-5-trimethylsilyl-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid
SMILESC[Si](C)(C)C1=CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3S[C@@H]12
InChIInChI=1S/C20H22N2O4SSi/c1-28(2,3)13-10-12-16(20(25)26)22-18(24)15(19(22)27-17(12)13)21-14(23)9-11-7-5-4-6-8-11/h4-8,10,15,17,19H,9H2,1-3H3,(H,21,23)(H,25,26)/t15-,17-,19-/m1/s1
InChIKeySUMCINWTAHWKCB-SZVBFZGTSA-N
XLogP2.15
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-5-trimethylsilyl-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-5-trimethylsilyl-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid?
The IUPAC name of (6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-5-trimethylsilyl-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid (CID 54325284) is (6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-5-trimethylsilyl-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid.
What is the SMILES notation for (6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-5-trimethylsilyl-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid?
The canonical SMILES for (6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-5-trimethylsilyl-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid is C[Si](C)(C)C1=CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3S[C@@H]12.
What is the InChIKey of (6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-5-trimethylsilyl-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid?
The InChIKey is SUMCINWTAHWKCB-SZVBFZGTSA-N. The full InChI is InChI=1S/C20H22N2O4SSi/c1-28(2,3)13-10-12-16(20(25)26)22-18(24)15(19(22)27-17(12)13)21-14(23)9-11-7-5-4-6-8-11/h4-8,10,15,17,19H,9H2,1-3H3,(H,21,23)(H,25,26)/t15-,17-,19-/m1/s1.
What are the key properties of (6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-5-trimethylsilyl-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid?
(6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-5-trimethylsilyl-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid has a molecular weight of 414.56 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-5-trimethylsilyl-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid is sourced from PubChem (CID 54325284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).