(4-methoxyphenyl)methyl (6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-4-propan-2-ylidene-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylate

C28H28N2O5S — CID 10649189

About (4-methoxyphenyl)methyl (6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-4-propan-2-ylidene-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-4-propan-2-ylidene-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylate (PubChem CID 10649189) has the molecular formula C28H28N2O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-4-propan-2-ylidene-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-4-propan-2-ylidene-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylate
• PubChem CID: 10649189
• Molecular Formula: C28H28N2O5S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.17
• IUPAC Name: (4-methoxyphenyl)methyl (6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-4-propan-2-ylidene-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C3C(=C(C)C)C[C@H]3S[C@@H]3[C@H](NC(=O)Cc4ccccc4)C(=O)N23)cc1
• InChI: InChI=1S/C28H28N2O5S/c1-16(2)20-14-21-23(20)25(28(33)35-15-18-9-11-19(34-3)12-10-18)30-26(32)24(27(30)36-21)29-22(31)13-17-7-5-4-6-8-17/h4-12,21,24,27H,13-15H2,1-3H3,(H,29,31)/t21-,24-,27-/m1/s1
• InChIKey: RUJJYHQVGXVCQJ-GNMGOMLTSA-N
• XLogP: 3.74
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-4-propan-2-ylidene-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-4-propan-2-ylidene-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylate (CID 10649189) is (4-methoxyphenyl)methyl (6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-4-propan-2-ylidene-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-4-propan-2-ylidene-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-4-propan-2-ylidene-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C3C(=C(C)C)C[C@H]3S[C@@H]3[C@H](NC(=O)Cc4ccccc4)C(=O)N23)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-4-propan-2-ylidene-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylate?

The InChIKey is RUJJYHQVGXVCQJ-GNMGOMLTSA-N. The full InChI is InChI=1S/C28H28N2O5S/c1-16(2)20-14-21-23(20)25(28(33)35-15-18-9-11-19(34-3)12-10-18)30-26(32)24(27(30)36-21)29-22(31)13-17-7-5-4-6-8-17/h4-12,21,24,27H,13-15H2,1-3H3,(H,29,31)/t21-,24-,27-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-4-propan-2-ylidene-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-4-propan-2-ylidene-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylate has a molecular weight of 504.61 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-4-propan-2-ylidene-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylate is sourced from PubChem (CID 10649189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).