(4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-propa-1,2-dienyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C26H24N2O5S — CID 100982921

About (4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-propa-1,2-dienyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-propa-1,2-dienyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 100982921) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-propa-1,2-dienyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-propa-1,2-dienyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 100982921
• Molecular Formula: C26H24N2O5S
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.14
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-propa-1,2-dienyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C=C=CC1=C(C(=O)OCc2ccc(OC)cc2)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1
• InChI: InChI=1S/C26H24N2O5S/c1-3-7-19-16-34-25-22(27-21(29)14-17-8-5-4-6-9-17)24(30)28(25)23(19)26(31)33-15-18-10-12-20(32-2)13-11-18/h4-13,22,25H,1,14-16H2,2H3,(H,27,29)/t22-,25-/m1/s1
• InChIKey: VGTNKQSOZRRFNM-RCZVLFRGSA-N
• XLogP: 2.98
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.55
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-propa-1,2-dienyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-propa-1,2-dienyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 100982921) is (4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-propa-1,2-dienyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-propa-1,2-dienyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-propa-1,2-dienyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=C=CC1=C(C(=O)OCc2ccc(OC)cc2)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1.

What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-propa-1,2-dienyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is VGTNKQSOZRRFNM-RCZVLFRGSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-3-7-19-16-34-25-22(27-21(29)14-17-8-5-4-6-9-17)24(30)28(25)23(19)26(31)33-15-18-10-12-20(32-2)13-11-18/h4-13,22,25H,1,14-16H2,2H3,(H,27,29)/t22-,25-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-propa-1,2-dienyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-propa-1,2-dienyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 476.55 g/mol, XLogP of 2.98, 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,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-propa-1,2-dienyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 100982921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).