dimethyl 2-[[(6S)-2-acetyloxycarbonyl-3-(acetyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]propanedioate

C26H28N2O12S — CID 88832163

About dimethyl 2-[[(6S)-2-acetyloxycarbonyl-3-(acetyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]propanedioate

dimethyl 2-[[(6S)-2-acetyloxycarbonyl-3-(acetyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]propanedioate (PubChem CID 88832163) has the molecular formula C26H28N2O12S and a molecular weight of 592.58 g/mol. Its IUPAC name is dimethyl 2-[[(6S)-2-acetyloxycarbonyl-3-(acetyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[[(6S)-2-acetyloxycarbonyl-3-(acetyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]propanedioate
• PubChem CID: 88832163
• Molecular Formula: C26H28N2O12S
• Molecular Weight: 592.58 g/mol
• Exact Mass: 592.14
• IUPAC Name: dimethyl 2-[[(6S)-2-acetyloxycarbonyl-3-(acetyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]propanedioate
• SMILES: COC(=O)C(CC1S[C@H]2C(NC(=O)COc3ccccc3)C(=O)N2C(C(=O)OC(C)=O)=C1COC(C)=O)C(=O)OC
• InChI: InChI=1S/C26H28N2O12S/c1-13(29)38-11-17-18(10-16(24(33)36-3)25(34)37-4)41-23-20(22(32)28(23)21(17)26(35)40-14(2)30)27-19(31)12-39-15-8-6-5-7-9-15/h5-9,16,18,20,23H,10-12H2,1-4H3,(H,27,31)/t18?,20?,23-/m0/s1
• InChIKey: GOSFKQFWTVKVIT-PXLSRWGNSA-N
• XLogP: 0.09
• TPSA: 180.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.58
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(6S)-2-acetyloxycarbonyl-3-(acetyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]propanedioate?

The IUPAC name of dimethyl 2-[[(6S)-2-acetyloxycarbonyl-3-(acetyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]propanedioate (CID 88832163) is dimethyl 2-[[(6S)-2-acetyloxycarbonyl-3-(acetyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]propanedioate.

What is the SMILES notation for dimethyl 2-[[(6S)-2-acetyloxycarbonyl-3-(acetyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]propanedioate?

The canonical SMILES for dimethyl 2-[[(6S)-2-acetyloxycarbonyl-3-(acetyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]propanedioate is COC(=O)C(CC1S[C@H]2C(NC(=O)COc3ccccc3)C(=O)N2C(C(=O)OC(C)=O)=C1COC(C)=O)C(=O)OC.

What is the InChIKey of dimethyl 2-[[(6S)-2-acetyloxycarbonyl-3-(acetyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]propanedioate?

The InChIKey is GOSFKQFWTVKVIT-PXLSRWGNSA-N. The full InChI is InChI=1S/C26H28N2O12S/c1-13(29)38-11-17-18(10-16(24(33)36-3)25(34)37-4)41-23-20(22(32)28(23)21(17)26(35)40-14(2)30)27-19(31)12-39-15-8-6-5-7-9-15/h5-9,16,18,20,23H,10-12H2,1-4H3,(H,27,31)/t18?,20?,23-/m0/s1.

What are the key properties of dimethyl 2-[[(6S)-2-acetyloxycarbonyl-3-(acetyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]propanedioate?

dimethyl 2-[[(6S)-2-acetyloxycarbonyl-3-(acetyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]propanedioate has a molecular weight of 592.58 g/mol, XLogP of 0.09, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[[(6S)-2-acetyloxycarbonyl-3-(acetyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]propanedioate is sourced from PubChem (CID 88832163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).