(4-methoxyphenyl)methyl (6R,8R,9R)-10-oxo-5-phenyl-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylate

C31H26N2O5S — CID 10697670

About (4-methoxyphenyl)methyl (6R,8R,9R)-10-oxo-5-phenyl-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylate

(4-methoxyphenyl)methyl (6R,8R,9R)-10-oxo-5-phenyl-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylate (PubChem CID 10697670) has the molecular formula C31H26N2O5S and a molecular weight of 538.63 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,8R,9R)-10-oxo-5-phenyl-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R,8R,9R)-10-oxo-5-phenyl-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylate
• PubChem CID: 10697670
• Molecular Formula: C31H26N2O5S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.16
• IUPAC Name: (4-methoxyphenyl)methyl (6R,8R,9R)-10-oxo-5-phenyl-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C3C=C(c4ccccc4)[C@H]3S[C@@H]3[C@H](NC(=O)Cc4ccccc4)C(=O)N23)cc1
• InChI: InChI=1S/C31H26N2O5S/c1-37-22-14-12-20(13-15-22)18-38-31(36)27-24-17-23(21-10-6-3-7-11-21)28(24)39-30-26(29(35)33(27)30)32-25(34)16-19-8-4-2-5-9-19/h2-15,17,26,28,30H,16,18H2,1H3,(H,32,34)/t26-,28-,30-/m1/s1
• InChIKey: MLLWSOMSJZQHIZ-YQKLYGQBSA-N
• XLogP: 4.10
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	4.10
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-5-phenyl-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6R,8R,9R)-10-oxo-5-phenyl-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylate (CID 10697670) is (4-methoxyphenyl)methyl (6R,8R,9R)-10-oxo-5-phenyl-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (6R,8R,9R)-10-oxo-5-phenyl-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6R,8R,9R)-10-oxo-5-phenyl-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylate is COc1ccc(COC(=O)C2=C3C=C(c4ccccc4)[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-5-phenyl-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylate?

The InChIKey is MLLWSOMSJZQHIZ-YQKLYGQBSA-N. The full InChI is InChI=1S/C31H26N2O5S/c1-37-22-14-12-20(13-15-22)18-38-31(36)27-24-17-23(21-10-6-3-7-11-21)28(24)39-30-26(29(35)33(27)30)32-25(34)16-19-8-4-2-5-9-19/h2-15,17,26,28,30H,16,18H2,1H3,(H,32,34)/t26-,28-,30-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R,8R,9R)-10-oxo-5-phenyl-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylate?

(4-methoxyphenyl)methyl (6R,8R,9R)-10-oxo-5-phenyl-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylate has a molecular weight of 538.63 g/mol, XLogP of 4.10, 8 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-5-phenyl-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylate is sourced from PubChem (CID 10697670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).