tert-butyl (4R)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate

C48H48N4O14S — CID 172929422

About tert-butyl (4R)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate

tert-butyl (4R)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate (PubChem CID 172929422) has the molecular formula C48H48N4O14S and a molecular weight of 936.99 g/mol. Its IUPAC name is tert-butyl (4R)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
• PubChem CID: 172929422
• Molecular Formula: C48H48N4O14S
• Molecular Weight: 936.99 g/mol
• Exact Mass: 936.29
• IUPAC Name: tert-butyl (4R)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
• SMILES: Cc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)C[C@H]2CON(C3(C(=O)OC(C)(C)C)C[C@@H](N4C(=O)c5cc6c(cc5C4=O)OC(c4ccccc4)(c4ccccc4)O6)C(=O)O3)C2=O)cs1
• InChI: InChI=1S/C48H48N4O14S/c1-26-49-32(25-67-26)37(50-66-46(8,9)42(58)64-44(2,3)4)34(53)20-27-24-60-52(38(27)54)47(43(59)65-45(5,6)7)23-33(41(57)63-47)51-39(55)30-21-35-36(22-31(30)40(51)56)62-48(61-35,28-16-12-10-13-17-28)29-18-14-11-15-19-29/h10-19,21-22,25,27,33H,20,23-24H2,1-9H3/b50-37-/t27-,33+,47?/m0/s1
• InChIKey: DRWDFEFDDOPLIE-XZKWUTTRSA-N
• XLogP: 5.96
• TPSA: 215.83 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.99
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?

The IUPAC name of tert-butyl (4R)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate (CID 172929422) is tert-butyl (4R)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate.

What is the SMILES notation for tert-butyl (4R)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?

The canonical SMILES for tert-butyl (4R)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate is Cc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)C[C@H]2CON(C3(C(=O)OC(C)(C)C)C[C@@H](N4C(=O)c5cc6c(cc5C4=O)OC(c4ccccc4)(c4ccccc4)O6)C(=O)O3)C2=O)cs1.

What is the InChIKey of tert-butyl (4R)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?

The InChIKey is DRWDFEFDDOPLIE-XZKWUTTRSA-N. The full InChI is InChI=1S/C48H48N4O14S/c1-26-49-32(25-67-26)37(50-66-46(8,9)42(58)64-44(2,3)4)34(53)20-27-24-60-52(38(27)54)47(43(59)65-45(5,6)7)23-33(41(57)63-47)51-39(55)30-21-35-36(22-31(30)40(51)56)62-48(61-35,28-16-12-10-13-17-28)29-18-14-11-15-19-29/h10-19,21-22,25,27,33H,20,23-24H2,1-9H3/b50-37-/t27-,33+,47?/m0/s1.

What are the key properties of tert-butyl (4R)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?

tert-butyl (4R)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate has a molecular weight of 936.99 g/mol, XLogP of 5.96, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate is sourced from PubChem (CID 172929422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).