tert-butyl 3-[(Z)-[3-[(4S)-2-[(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-(7-oxo-2,2-diphenyl-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)oxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 3-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate;methane;(2S)-5-[(2-methylpropan-2-yl)oxy]-4,5-dioxo-2-(7-oxo-2,2-diphenyl-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)pentanoic acid

C105H114N8O29S2 — CID 172929360

About tert-butyl 3-[(Z)-[3-[(4S)-2-[(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-(7-oxo-2,2-diphenyl-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)oxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 3-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate;methane;(2S)-5-[(2-methylpropan-2-yl)oxy]-4,5-dioxo-2-(7-oxo-2,2-diphenyl-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)pentanoic acid

tert-butyl 3-[(Z)-[3-[(4S)-2-[(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-(7-oxo-2,2-diphenyl-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)oxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 3-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate;methane;(2S)-5-[(2-methylpropan-2-yl)oxy]-4,5-dioxo-2-(7-oxo-2,2-diphenyl-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)pentanoic acid (PubChem CID 172929360) has the molecular formula C105H114N8O29S2 and a molecular weight of 2016.23 g/mol. Its IUPAC name is tert-butyl 3-[(Z)-[3-[(4S)-2-[(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-(7-oxo-2,2-diphenyl-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)oxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 3-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate;methane;(2S)-5-[(2-methylpropan-2-yl)oxy]-4,5-dioxo-2-(7-oxo-2,2-diphenyl-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)pentanoic acid.

Molecular Properties

• Compound Name: tert-butyl 3-[(Z)-[3-[(4S)-2-[(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-(7-oxo-2,2-diphenyl-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)oxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 3-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate;methane;(2S)-5-[(2-methylpropan-2-yl)oxy]-4,5-dioxo-2-(7-oxo-2,2-diphenyl-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)pentanoic acid
• PubChem CID: 172929360
• Molecular Formula: C105H114N8O29S2
• Molecular Weight: 2016.23 g/mol
• Exact Mass: 2014.71
• IUPAC Name: tert-butyl 3-[(Z)-[3-[(4S)-2-[(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-(7-oxo-2,2-diphenyl-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)oxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 3-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate;methane;(2S)-5-[(2-methylpropan-2-yl)oxy]-4,5-dioxo-2-(7-oxo-2,2-diphenyl-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)pentanoic acid
• SMILES: C.CC(C)(C)OC(=O)C(=O)C[C@@H](C(=O)O)N1Cc2cc3c(cc2C1=O)OC(c1ccccc1)(c1ccccc1)O3.Cc1nc(/C(=N/OC2(C(=O)OC(C)(C)C)CC3CCC(C2)O3)C(=O)C[C@H]2CON(C3(C(=O)OC(C)(C)C)C[C@H](N4Cc5cc6c(cc5C4=O)OC(c4ccccc4)(c4ccccc4)O6)C(=O)O3)C2=O)cs1.Cc1nc(/C(=N/OC2(C(=O)OC(C)(C)C)CC3CCC(C2)O3)C(=O)C[C@H]2CONC2=O)cs1
• InChI: InChI=1S/C52H54N4O14S.C30H27NO8.C22H29N3O7S.CH4/c1-29-53-37(28-71-29)42(54-70-50(46(61)68-48(2,3)4)23-34-18-19-35(24-50)64-34)39(57)20-31-27-63-56(43(31)58)51(47(62)69-49(5,6)7)25-38(45(60)67-51)55-26-30-21-40-41(22-36(30)44(55)59)66-52(65-40,32-14-10-8-11-15-32)33-16-12-9-13-17-33;1-29(2,3)39-28(36)23(32)16-22(27(34)35)31-17-18-14-24-25(15-21(18)26(31)33)38-30(37-24,19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-12-23-16(11-33-12)18(17(26)7-13-10-29-25-19(13)27)24-32-22(20(28)31-21(2,3)4)8-14-5-6-15(9-22)30-14;/h8-17,21-22,28,31,34-35,38H,18-20,23-27H2,1-7H3;4-15,22H,16-17H2,1-3H3,(H,34,35);11,13-15H,5-10H2,1-4H3,(H,25,27);1H4/b54-42-;;24-18-;/t31-,34?,35?,38-,50?,51?;22-;13-,14?,15?,22?;/m000./s1
• InChIKey: RWSXPBOQPUNGOL-UFVZRRKFSA-N
• XLogP: 13.56
• TPSA: 452.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 34
• Rotatable Bonds: 26
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2016.23
LogP ≤ 5	13.56
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 3-[(Z)-[3-[(4S)-2-[(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-(7-oxo-2,2-diphenyl-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)oxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 3-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate;methane;(2S)-5-[(2-methylpropan-2-yl)oxy]-4,5-dioxo-2-(7-oxo-2,2-diphenyl-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)pentanoic acid?

The IUPAC name of tert-butyl 3-[(Z)-[3-[(4S)-2-[(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-(7-oxo-2,2-diphenyl-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)oxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 3-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate;methane;(2S)-5-[(2-methylpropan-2-yl)oxy]-4,5-dioxo-2-(7-oxo-2,2-diphenyl-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)pentanoic acid (CID 172929360) is tert-butyl 3-[(Z)-[3-[(4S)-2-[(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-(7-oxo-2,2-diphenyl-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)oxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 3-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate;methane;(2S)-5-[(2-methylpropan-2-yl)oxy]-4,5-dioxo-2-(7-oxo-2,2-diphenyl-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)pentanoic acid.

What is the SMILES notation for tert-butyl 3-[(Z)-[3-[(4S)-2-[(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-(7-oxo-2,2-diphenyl-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)oxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 3-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate;methane;(2S)-5-[(2-methylpropan-2-yl)oxy]-4,5-dioxo-2-(7-oxo-2,2-diphenyl-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)pentanoic acid?

The canonical SMILES for tert-butyl 3-[(Z)-[3-[(4S)-2-[(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-(7-oxo-2,2-diphenyl-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)oxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 3-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate;methane;(2S)-5-[(2-methylpropan-2-yl)oxy]-4,5-dioxo-2-(7-oxo-2,2-diphenyl-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)pentanoic acid is C.CC(C)(C)OC(=O)C(=O)C[C@@H](C(=O)O)N1Cc2cc3c(cc2C1=O)OC(c1ccccc1)(c1ccccc1)O3.Cc1nc(/C(=N/OC2(C(=O)OC(C)(C)C)CC3CCC(C2)O3)C(=O)C[C@H]2CON(C3(C(=O)OC(C)(C)C)C[C@H](N4Cc5cc6c(cc5C4=O)OC(c4ccccc4)(c4ccccc4)O6)C(=O)O3)C2=O)cs1.Cc1nc(/C(=N/OC2(C(=O)OC(C)(C)C)CC3CCC(C2)O3)C(=O)C[C@H]2CONC2=O)cs1.

What is the InChIKey of tert-butyl 3-[(Z)-[3-[(4S)-2-[(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-(7-oxo-2,2-diphenyl-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)oxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 3-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate;methane;(2S)-5-[(2-methylpropan-2-yl)oxy]-4,5-dioxo-2-(7-oxo-2,2-diphenyl-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)pentanoic acid?

The InChIKey is RWSXPBOQPUNGOL-UFVZRRKFSA-N. The full InChI is InChI=1S/C52H54N4O14S.C30H27NO8.C22H29N3O7S.CH4/c1-29-53-37(28-71-29)42(54-70-50(46(61)68-48(2,3)4)23-34-18-19-35(24-50)64-34)39(57)20-31-27-63-56(43(31)58)51(47(62)69-49(5,6)7)25-38(45(60)67-51)55-26-30-21-40-41(22-36(30)44(55)59)66-52(65-40,32-14-10-8-11-15-32)33-16-12-9-13-17-33;1-29(2,3)39-28(36)23(32)16-22(27(34)35)31-17-18-14-24-25(15-21(18)26(31)33)38-30(37-24,19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-12-23-16(11-33-12)18(17(26)7-13-10-29-25-19(13)27)24-32-22(20(28)31-21(2,3)4)8-14-5-6-15(9-22)30-14;/h8-17,21-22,28,31,34-35,38H,18-20,23-27H2,1-7H3;4-15,22H,16-17H2,1-3H3,(H,34,35);11,13-15H,5-10H2,1-4H3,(H,25,27);1H4/b54-42-;;24-18-;/t31-,34?,35?,38-,50?,51?;22-;13-,14?,15?,22?;/m000./s1.

What are the key properties of tert-butyl 3-[(Z)-[3-[(4S)-2-[(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-(7-oxo-2,2-diphenyl-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)oxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 3-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate;methane;(2S)-5-[(2-methylpropan-2-yl)oxy]-4,5-dioxo-2-(7-oxo-2,2-diphenyl-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)pentanoic acid?

tert-butyl 3-[(Z)-[3-[(4S)-2-[(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-(7-oxo-2,2-diphenyl-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)oxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 3-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate;methane;(2S)-5-[(2-methylpropan-2-yl)oxy]-4,5-dioxo-2-(7-oxo-2,2-diphenyl-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)pentanoic acid has a molecular weight of 2016.23 g/mol, XLogP of 13.56, 26 rotatable bonds, 2 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(Z)-[3-[(4S)-2-[(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-(7-oxo-2,2-diphenyl-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)oxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 3-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate;methane;(2S)-5-[(2-methylpropan-2-yl)oxy]-4,5-dioxo-2-(7-oxo-2,2-diphenyl-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)pentanoic acid is sourced from PubChem (CID 172929360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).