tert-butyl (4S)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate;tert-butyl 1-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxycyclobutane-1-carboxylate;(2S)-2-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-[(2-methylpropan-2-yl)oxy]-4,5-dioxopentanoic acid

C98H98N8O29S2 — CID 172929430

About tert-butyl (4S)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate;tert-butyl 1-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxycyclobutane-1-carboxylate;(2S)-2-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-[(2-methylpropan-2-yl)oxy]-4,5-dioxopentanoic acid

tert-butyl (4S)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate;tert-butyl 1-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxycyclobutane-1-carboxylate;(2S)-2-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-[(2-methylpropan-2-yl)oxy]-4,5-dioxopentanoic acid (PubChem CID 172929430) has the molecular formula C98H98N8O29S2 and a molecular weight of 1916.02 g/mol. Its IUPAC name is tert-butyl (4S)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate;tert-butyl 1-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxycyclobutane-1-carboxylate;(2S)-2-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-[(2-methylpropan-2-yl)oxy]-4,5-dioxopentanoic acid.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate;tert-butyl 1-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxycyclobutane-1-carboxylate;(2S)-2-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-[(2-methylpropan-2-yl)oxy]-4,5-dioxopentanoic acid
• PubChem CID: 172929430
• Molecular Formula: C98H98N8O29S2
• Molecular Weight: 1916.02 g/mol
• Exact Mass: 1914.59
• IUPAC Name: tert-butyl (4S)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate;tert-butyl 1-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxycyclobutane-1-carboxylate;(2S)-2-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-[(2-methylpropan-2-yl)oxy]-4,5-dioxopentanoic acid
• SMILES: CC(C)(C)OC(=O)C(=O)C[C@@H](C(=O)O)N1C(=O)c2cc3c(cc2C1=O)OC(c1ccccc1)(c1ccccc1)O3.Cc1nc(/C(=N/OC2(C(=O)OC(C)(C)C)CCC2)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.Cc1nc(/C(=N/OC2(C(=O)OC(C)(C)C)CCC2)C(=O)C[C@H]2CONC2=O)cs1
• InChI: InChI=1S/C49H48N4O14S.C30H25NO9.C19H25N3O6S/c1-27-50-33(26-68-27)38(51-67-47(19-14-20-47)43(59)65-45(2,3)4)35(54)21-28-25-61-53(39(28)55)48(44(60)66-46(5,6)7)24-34(42(58)64-48)52-40(56)31-22-36-37(23-32(31)41(52)57)63-49(62-36,29-15-10-8-11-16-29)30-17-12-9-13-18-30;1-29(2,3)40-28(37)22(32)16-21(27(35)36)31-25(33)19-14-23-24(15-20(19)26(31)34)39-30(38-23,17-10-6-4-7-11-17)18-12-8-5-9-13-18;1-11-20-13(10-29-11)15(14(23)8-12-9-26-22-16(12)24)21-28-19(6-5-7-19)17(25)27-18(2,3)4/h8-13,15-18,22-23,26,28,34H,14,19-21,24-25H2,1-7H3;4-15,21H,16H2,1-3H3,(H,35,36);10,12H,5-9H2,1-4H3,(H,22,24)/b51-38-;;21-15-/t28-,34-,48?;21-;12-/m000/s1
• InChIKey: WWZIXGQWAAETHC-QEAYPHHVSA-N
• XLogP: 11.89
• TPSA: 468.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 34
• Rotatable Bonds: 26
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1916.02
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (4S)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate;tert-butyl 1-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxycyclobutane-1-carboxylate;(2S)-2-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-[(2-methylpropan-2-yl)oxy]-4,5-dioxopentanoic acid (CID 172929430) is tert-butyl (4S)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate;tert-butyl 1-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxycyclobutane-1-carboxylate;(2S)-2-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-[(2-methylpropan-2-yl)oxy]-4,5-dioxopentanoic acid.

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

The canonical SMILES for tert-butyl (4S)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate;tert-butyl 1-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxycyclobutane-1-carboxylate;(2S)-2-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-[(2-methylpropan-2-yl)oxy]-4,5-dioxopentanoic acid is CC(C)(C)OC(=O)C(=O)C[C@@H](C(=O)O)N1C(=O)c2cc3c(cc2C1=O)OC(c1ccccc1)(c1ccccc1)O3.Cc1nc(/C(=N/OC2(C(=O)OC(C)(C)C)CCC2)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.Cc1nc(/C(=N/OC2(C(=O)OC(C)(C)C)CCC2)C(=O)C[C@H]2CONC2=O)cs1.

What is the InChIKey of tert-butyl (4S)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate;tert-butyl 1-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxycyclobutane-1-carboxylate;(2S)-2-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-[(2-methylpropan-2-yl)oxy]-4,5-dioxopentanoic acid?

The InChIKey is WWZIXGQWAAETHC-QEAYPHHVSA-N. The full InChI is InChI=1S/C49H48N4O14S.C30H25NO9.C19H25N3O6S/c1-27-50-33(26-68-27)38(51-67-47(19-14-20-47)43(59)65-45(2,3)4)35(54)21-28-25-61-53(39(28)55)48(44(60)66-46(5,6)7)24-34(42(58)64-48)52-40(56)31-22-36-37(23-32(31)41(52)57)63-49(62-36,29-15-10-8-11-16-29)30-17-12-9-13-18-30;1-29(2,3)40-28(37)22(32)16-21(27(35)36)31-25(33)19-14-23-24(15-20(19)26(31)34)39-30(38-23,17-10-6-4-7-11-17)18-12-8-5-9-13-18;1-11-20-13(10-29-11)15(14(23)8-12-9-26-22-16(12)24)21-28-19(6-5-7-19)17(25)27-18(2,3)4/h8-13,15-18,22-23,26,28,34H,14,19-21,24-25H2,1-7H3;4-15,21H,16H2,1-3H3,(H,35,36);10,12H,5-9H2,1-4H3,(H,22,24)/b51-38-;;21-15-/t28-,34-,48?;21-;12-/m000/s1.

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

tert-butyl (4S)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate;tert-butyl 1-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxycyclobutane-1-carboxylate;(2S)-2-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-[(2-methylpropan-2-yl)oxy]-4,5-dioxopentanoic acid has a molecular weight of 1916.02 g/mol, XLogP of 11.89, 26 rotatable bonds, 2 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate;tert-butyl 1-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxycyclobutane-1-carboxylate;(2S)-2-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-[(2-methylpropan-2-yl)oxy]-4,5-dioxopentanoic acid is sourced from PubChem (CID 172929430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).