tert-butyl (2,5-dioxopyrrolidin-1-yl) carbonate;tert-butyl 2-[(1'S,3R,4'R,6'R,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadecane]-14'-yl]acetate;methane;(1'S,3R,4'R,6'R,14'S)-9-methoxy-5,14'-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadecane]-4'-carboxamide

C89H123N7O21S2 — CID 160849524

About tert-butyl (2,5-dioxopyrrolidin-1-yl) carbonate;tert-butyl 2-[(1'S,3R,4'R,6'R,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadecane]-14'-yl]acetate;methane;(1'S,3R,4'R,6'R,14'S)-9-methoxy-5,14'-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadecane]-4'-carboxamide

tert-butyl (2,5-dioxopyrrolidin-1-yl) carbonate;tert-butyl 2-[(1'S,3R,4'R,6'R,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadecane]-14'-yl]acetate;methane;(1'S,3R,4'R,6'R,14'S)-9-methoxy-5,14'-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadecane]-4'-carboxamide (PubChem CID 160849524) has the molecular formula C89H123N7O21S2 and a molecular weight of 1691.12 g/mol. Its IUPAC name is tert-butyl (2,5-dioxopyrrolidin-1-yl) carbonate;tert-butyl 2-[(1'S,3R,4'R,6'R,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadecane]-14'-yl]acetate;methane;(1'S,3R,4'R,6'R,14'S)-9-methoxy-5,14'-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadecane]-4'-carboxamide.

Molecular Properties

• Compound Name: tert-butyl (2,5-dioxopyrrolidin-1-yl) carbonate;tert-butyl 2-[(1'S,3R,4'R,6'R,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadecane]-14'-yl]acetate;methane;(1'S,3R,4'R,6'R,14'S)-9-methoxy-5,14'-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadecane]-4'-carboxamide
• PubChem CID: 160849524
• Molecular Formula: C89H123N7O21S2
• Molecular Weight: 1691.12 g/mol
• Exact Mass: 1689.82
• IUPAC Name: tert-butyl (2,5-dioxopyrrolidin-1-yl) carbonate;tert-butyl 2-[(1'S,3R,4'R,6'R,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadecane]-14'-yl]acetate;methane;(1'S,3R,4'R,6'R,14'S)-9-methoxy-5,14'-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadecane]-4'-carboxamide
• SMILES: C.CC(C)(C)OC(=O)ON1C(=O)CCC1=O.COc1ccc2nc(C)c3c(c2c1)CC[C@]1(C[C@H]2C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4CCCCCCC[C@H](C)C(=O)N2C1)O3.COc1ccc2nc(C)c3c(c2c1)CC[C@]1(C[C@H]2C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4CCCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C1)O3
• InChI: InChI=1S/C42H57N3O9S.C37H49N3O7S.C9H13NO5.CH4/c1-26-36-30(31-21-29(52-6)14-15-32(31)43-26)16-17-41(54-36)23-33-34(46)24-42(38(49)44-55(50,51)40(5)18-19-40)22-28(42)13-11-9-7-8-10-12-27(37(48)45(33)25-41)20-35(47)53-39(2,3)4;1-23-10-8-6-5-7-9-11-25-19-37(25,34(43)39-48(44,45)35(3)16-17-35)21-31(41)30-20-36(22-40(30)33(23)42)15-14-27-28-18-26(46-4)12-13-29(28)38-24(2)32(27)47-36;1-9(2,3)14-8(13)15-10-6(11)4-5-7(10)12;/h14-15,21,27-28,33H,7-13,16-20,22-25H2,1-6H3,(H,44,49);12-13,18,23,25,30H,5-11,14-17,19-22H2,1-4H3,(H,39,43);4-5H2,1-3H3;1H4/t27-,28-,33+,41-,42-;23-,25+,30-,36+,37+;;/m10../s1
• InChIKey: SJBPJHTXQHNAKQ-CFJIJQBXSA-N
• XLogP: 13.47
• TPSA: 363.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1691.12
LogP ≤ 5	13.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2,5-dioxopyrrolidin-1-yl) carbonate;tert-butyl 2-[(1'S,3R,4'R,6'R,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadecane]-14'-yl]acetate;methane;(1'S,3R,4'R,6'R,14'S)-9-methoxy-5,14'-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadecane]-4'-carboxamide?

The IUPAC name of tert-butyl (2,5-dioxopyrrolidin-1-yl) carbonate;tert-butyl 2-[(1'S,3R,4'R,6'R,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadecane]-14'-yl]acetate;methane;(1'S,3R,4'R,6'R,14'S)-9-methoxy-5,14'-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadecane]-4'-carboxamide (CID 160849524) is tert-butyl (2,5-dioxopyrrolidin-1-yl) carbonate;tert-butyl 2-[(1'S,3R,4'R,6'R,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadecane]-14'-yl]acetate;methane;(1'S,3R,4'R,6'R,14'S)-9-methoxy-5,14'-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadecane]-4'-carboxamide.

What is the SMILES notation for tert-butyl (2,5-dioxopyrrolidin-1-yl) carbonate;tert-butyl 2-[(1'S,3R,4'R,6'R,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadecane]-14'-yl]acetate;methane;(1'S,3R,4'R,6'R,14'S)-9-methoxy-5,14'-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadecane]-4'-carboxamide?

The canonical SMILES for tert-butyl (2,5-dioxopyrrolidin-1-yl) carbonate;tert-butyl 2-[(1'S,3R,4'R,6'R,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadecane]-14'-yl]acetate;methane;(1'S,3R,4'R,6'R,14'S)-9-methoxy-5,14'-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadecane]-4'-carboxamide is C.CC(C)(C)OC(=O)ON1C(=O)CCC1=O.COc1ccc2nc(C)c3c(c2c1)CC[C@]1(C[C@H]2C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4CCCCCCC[C@H](C)C(=O)N2C1)O3.COc1ccc2nc(C)c3c(c2c1)CC[C@]1(C[C@H]2C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4CCCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C1)O3.

What is the InChIKey of tert-butyl (2,5-dioxopyrrolidin-1-yl) carbonate;tert-butyl 2-[(1'S,3R,4'R,6'R,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadecane]-14'-yl]acetate;methane;(1'S,3R,4'R,6'R,14'S)-9-methoxy-5,14'-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadecane]-4'-carboxamide?

The InChIKey is SJBPJHTXQHNAKQ-CFJIJQBXSA-N. The full InChI is InChI=1S/C42H57N3O9S.C37H49N3O7S.C9H13NO5.CH4/c1-26-36-30(31-21-29(52-6)14-15-32(31)43-26)16-17-41(54-36)23-33-34(46)24-42(38(49)44-55(50,51)40(5)18-19-40)22-28(42)13-11-9-7-8-10-12-27(37(48)45(33)25-41)20-35(47)53-39(2,3)4;1-23-10-8-6-5-7-9-11-25-19-37(25,34(43)39-48(44,45)35(3)16-17-35)21-31(41)30-20-36(22-40(30)33(23)42)15-14-27-28-18-26(46-4)12-13-29(28)38-24(2)32(27)47-36;1-9(2,3)14-8(13)15-10-6(11)4-5-7(10)12;/h14-15,21,27-28,33H,7-13,16-20,22-25H2,1-6H3,(H,44,49);12-13,18,23,25,30H,5-11,14-17,19-22H2,1-4H3,(H,39,43);4-5H2,1-3H3;1H4/t27-,28-,33+,41-,42-;23-,25+,30-,36+,37+;;/m10../s1.

What are the key properties of tert-butyl (2,5-dioxopyrrolidin-1-yl) carbonate;tert-butyl 2-[(1'S,3R,4'R,6'R,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadecane]-14'-yl]acetate;methane;(1'S,3R,4'R,6'R,14'S)-9-methoxy-5,14'-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadecane]-4'-carboxamide?

tert-butyl (2,5-dioxopyrrolidin-1-yl) carbonate;tert-butyl 2-[(1'S,3R,4'R,6'R,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadecane]-14'-yl]acetate;methane;(1'S,3R,4'R,6'R,14'S)-9-methoxy-5,14'-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadecane]-4'-carboxamide has a molecular weight of 1691.12 g/mol, XLogP of 13.47, 11 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2,5-dioxopyrrolidin-1-yl) carbonate;tert-butyl 2-[(1'S,3R,4'R,6'R,14'R)-9-methoxy-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadecane]-14'-yl]acetate;methane;(1'S,3R,4'R,6'R,14'S)-9-methoxy-5,14'-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadecane]-4'-carboxamide is sourced from PubChem (CID 160849524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).