[2-[4-[[2-[[(5S)-2-carboxyoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]carbamoyl]-1,3-oxazolidine-3-carbonyl]-6-methoxycarbonyloxyphenyl] methyl carbonate

C31H32N4O14S — CID 70193096

About [2-[4-[[2-[[(5S)-2-carboxyoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]carbamoyl]-1,3-oxazolidine-3-carbonyl]-6-methoxycarbonyloxyphenyl] methyl carbonate

[2-[4-[[2-[[(5S)-2-carboxyoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]carbamoyl]-1,3-oxazolidine-3-carbonyl]-6-methoxycarbonyloxyphenyl] methyl carbonate (PubChem CID 70193096) has the molecular formula C31H32N4O14S and a molecular weight of 716.68 g/mol. Its IUPAC name is [2-[4-[[2-[[(5S)-2-carboxyoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]carbamoyl]-1,3-oxazolidine-3-carbonyl]-6-methoxycarbonyloxyphenyl] methyl carbonate.

Molecular Properties

• Compound Name: [2-[4-[[2-[[(5S)-2-carboxyoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]carbamoyl]-1,3-oxazolidine-3-carbonyl]-6-methoxycarbonyloxyphenyl] methyl carbonate
• PubChem CID: 70193096
• Molecular Formula: C31H32N4O14S
• Molecular Weight: 716.68 g/mol
• Exact Mass: 716.16
• IUPAC Name: [2-[4-[[2-[[(5S)-2-carboxyoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]carbamoyl]-1,3-oxazolidine-3-carbonyl]-6-methoxycarbonyloxyphenyl] methyl carbonate
• SMILES: COC(=O)Oc1cccc(C(=O)N2COCC2C(=O)NC(C(=O)NC2C(=O)N3C(OC(=O)O)C(C)(C)S[C@@H]23)c2ccccc2)c1OC(=O)OC
• InChI: InChI=1S/C31H32N4O14S/c1-31(2)27(49-28(40)41)35-25(39)20(26(35)50-31)33-23(37)19(15-9-6-5-7-10-15)32-22(36)17-13-46-14-34(17)24(38)16-11-8-12-18(47-29(42)44-3)21(16)48-30(43)45-4/h5-12,17,19-20,26-27H,13-14H2,1-4H3,(H,32,36)(H,33,37)(H,40,41)/t17?,19?,20?,26-,27?/m0/s1
• InChIKey: SHILWPXGFVQKMZ-BYOFCBADSA-N
• XLogP: 1.83
• TPSA: 225.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.68
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[2-[[(5S)-2-carboxyoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]carbamoyl]-1,3-oxazolidine-3-carbonyl]-6-methoxycarbonyloxyphenyl] methyl carbonate?

The IUPAC name of [2-[4-[[2-[[(5S)-2-carboxyoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]carbamoyl]-1,3-oxazolidine-3-carbonyl]-6-methoxycarbonyloxyphenyl] methyl carbonate (CID 70193096) is [2-[4-[[2-[[(5S)-2-carboxyoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]carbamoyl]-1,3-oxazolidine-3-carbonyl]-6-methoxycarbonyloxyphenyl] methyl carbonate.

What is the SMILES notation for [2-[4-[[2-[[(5S)-2-carboxyoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]carbamoyl]-1,3-oxazolidine-3-carbonyl]-6-methoxycarbonyloxyphenyl] methyl carbonate?

The canonical SMILES for [2-[4-[[2-[[(5S)-2-carboxyoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]carbamoyl]-1,3-oxazolidine-3-carbonyl]-6-methoxycarbonyloxyphenyl] methyl carbonate is COC(=O)Oc1cccc(C(=O)N2COCC2C(=O)NC(C(=O)NC2C(=O)N3C(OC(=O)O)C(C)(C)S[C@@H]23)c2ccccc2)c1OC(=O)OC.

What is the InChIKey of [2-[4-[[2-[[(5S)-2-carboxyoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]carbamoyl]-1,3-oxazolidine-3-carbonyl]-6-methoxycarbonyloxyphenyl] methyl carbonate?

The InChIKey is SHILWPXGFVQKMZ-BYOFCBADSA-N. The full InChI is InChI=1S/C31H32N4O14S/c1-31(2)27(49-28(40)41)35-25(39)20(26(35)50-31)33-23(37)19(15-9-6-5-7-10-15)32-22(36)17-13-46-14-34(17)24(38)16-11-8-12-18(47-29(42)44-3)21(16)48-30(43)45-4/h5-12,17,19-20,26-27H,13-14H2,1-4H3,(H,32,36)(H,33,37)(H,40,41)/t17?,19?,20?,26-,27?/m0/s1.

What are the key properties of [2-[4-[[2-[[(5S)-2-carboxyoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]carbamoyl]-1,3-oxazolidine-3-carbonyl]-6-methoxycarbonyloxyphenyl] methyl carbonate?

[2-[4-[[2-[[(5S)-2-carboxyoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]carbamoyl]-1,3-oxazolidine-3-carbonyl]-6-methoxycarbonyloxyphenyl] methyl carbonate has a molecular weight of 716.68 g/mol, XLogP of 1.83, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[2-[[(5S)-2-carboxyoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]carbamoyl]-1,3-oxazolidine-3-carbonyl]-6-methoxycarbonyloxyphenyl] methyl carbonate is sourced from PubChem (CID 70193096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).