5-[[6-[4-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxybutoxy]-4-oxohexyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[2-[2-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide;2-[2-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

C156H176N20O23S5 — CID 161102244

IUPAC5-[[6-[4-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxybutoxy]-4-oxohexyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[2-[2-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide;2-[2-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
SMILESC=C(NCc1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCOCCOCCOc1ccc2c(c1)sc1nc(-c3ccc(CC(=O)Cc4cc(C(C)(C)C)on4)cc3)cn12)C(C)(C)C.C=C(NCc1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)COCCOc1ccc2c(c1)sc1nc(-c3ccc(CC(=O)Cc4cc(C(C)(C)C)on4)cc3)cn12)C(C)(C)C.C=C1CCC(N2C(=O)c3ccc(NCCCC(=O)CCOCCCCOc4ccc5c(c4)sc4nc(-c6ccc(CC(=O)Cc7cc(C(C)(C)C)on7)cc6)cn45)cc3C2=O)C(=O)N1
InChIInChI=1S/C55H65N7O8S2.C52H59N7O7S2.C49H52N6O8S/c1-34(56-30-37-11-15-39(16-12-37)50-35(2)57-33-71-50)46-28-42(64)31-61(46)52(66)51(55(6,7)8)59-49(65)19-20-67-21-22-68-23-24-69-43-17-18-45-47(29-43)72-53-58-44(32-62(45)53)38-13-9-36(10-14-38)25-41(63)26-40-27-48(70-60-40)54(3,4)5;1-31(53-26-34-11-15-36(16-12-34)47-32(2)54-30-67-47)43-24-39(61)27-58(43)49(63)48(52(6,7)8)56-46(62)29-64-19-20-65-40-17-18-42-44(25-40)68-50-55-41(28-59(42)50)35-13-9-33(10-14-35)21-38(60)22-37-23-45(66-57-37)51(3,4)5;1-30-9-17-42(45(58)51-30)55-46(59)38-16-14-33(26-39(38)47(55)60)50-20-7-8-35(56)19-23-61-21-5-6-22-62-37-15-18-41-43(28-37)64-48-52-40(29-54(41)48)32-12-10-31(11-13-32)24-36(57)25-34-27-44(63-53-34)49(2,3)4/h9-18,27,29,32-33,42,46,51,56,64H,1,19-26,28,30-31H2,2-8H3,(H,59,65);9-18,23,25,28,30,39,43,48,53,61H,1,19-22,24,26-27,29H2,2-8H3,(H,56,62);10-16,18,26-29,42,50H,1,5-9,17,19-25H2,2-4H3,(H,51,58)/t42-,46+,51-;39-,43+,48-;/m11./s1
InChIKeyUIOWEQQCYBKGPG-PUYJRDQSSA-N
MW2859.58 g/mol
LogP25.64
Rot. Bonds60

About 5-[[6-[4-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxybutoxy]-4-oxohexyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[2-[2-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide;2-[2-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

5-[[6-[4-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxybutoxy]-4-oxohexyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[2-[2-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide;2-[2-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (PubChem CID 161102244) has the molecular formula C156H176N20O23S5 and a molecular weight of 2859.58 g/mol. Its IUPAC name is 5-[[6-[4-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxybutoxy]-4-oxohexyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[2-[2-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide;2-[2-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

Compound Name5-[[6-[4-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxybutoxy]-4-oxohexyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[2-[2-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide;2-[2-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
PubChem CID161102244
Molecular FormulaC156H176N20O23S5
Molecular Weight2859.58 g/mol
Exact Mass2857.18
IUPAC Name5-[[6-[4-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxybutoxy]-4-oxohexyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[2-[2-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide;2-[2-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
SMILESC=C(NCc1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCOCCOCCOc1ccc2c(c1)sc1nc(-c3ccc(CC(=O)Cc4cc(C(C)(C)C)on4)cc3)cn12)C(C)(C)C.C=C(NCc1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)COCCOc1ccc2c(c1)sc1nc(-c3ccc(CC(=O)Cc4cc(C(C)(C)C)on4)cc3)cn12)C(C)(C)C.C=C1CCC(N2C(=O)c3ccc(NCCCC(=O)CCOCCCCOc4ccc5c(c4)sc4nc(-c6ccc(CC(=O)Cc7cc(C(C)(C)C)on7)cc6)cn45)cc3C2=O)C(=O)N1
InChIInChI=1S/C55H65N7O8S2.C52H59N7O7S2.C49H52N6O8S/c1-34(56-30-37-11-15-39(16-12-37)50-35(2)57-33-71-50)46-28-42(64)31-61(46)52(66)51(55(6,7)8)59-49(65)19-20-67-21-22-68-23-24-69-43-17-18-45-47(29-43)72-53-58-44(32-62(45)53)38-13-9-36(10-14-38)25-41(63)26-40-27-48(70-60-40)54(3,4)5;1-31(53-26-34-11-15-36(16-12-34)47-32(2)54-30-67-47)43-24-39(61)27-58(43)49(63)48(52(6,7)8)56-46(62)29-64-19-20-65-40-17-18-42-44(25-40)68-50-55-41(28-59(42)50)35-13-9-33(10-14-35)21-38(60)22-37-23-45(66-57-37)51(3,4)5;1-30-9-17-42(45(58)51-30)55-46(59)38-16-14-33(26-39(38)47(55)60)50-20-7-8-35(56)19-23-61-21-5-6-22-62-37-15-18-41-43(28-37)64-48-52-40(29-54(41)48)32-12-10-31(11-13-32)24-36(57)25-34-27-44(63-53-34)49(2,3)4/h9-18,27,29,32-33,42,46,51,56,64H,1,19-26,28,30-31H2,2-8H3,(H,59,65);9-18,23,25,28,30,39,43,48,53,61H,1,19-22,24,26-27,29H2,2-8H3,(H,56,62);10-16,18,26-29,42,50H,1,5-9,17,19-25H2,2-4H3,(H,51,58)/t42-,46+,51-;39-,43+,48-;/m11./s1
InChIKeyUIOWEQQCYBKGPG-PUYJRDQSSA-N
XLogP25.64
TPSA530.51 Ų
H-Bond Donors8
H-Bond Acceptors42
Rotatable Bonds60
Heavy Atoms204
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002859.58
LogP ≤ 525.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

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

Analyze 5-[[6-[4-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxybutoxy]-4-oxohexyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[2-[2-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide;2-[2-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[4-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxybutoxy]-4-oxohexyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[2-[2-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide;2-[2-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?
The IUPAC name of 5-[[6-[4-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxybutoxy]-4-oxohexyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[2-[2-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide;2-[2-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (CID 161102244) is 5-[[6-[4-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxybutoxy]-4-oxohexyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[2-[2-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide;2-[2-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.
What is the SMILES notation for 5-[[6-[4-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxybutoxy]-4-oxohexyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[2-[2-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide;2-[2-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?
The canonical SMILES for 5-[[6-[4-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxybutoxy]-4-oxohexyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[2-[2-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide;2-[2-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is C=C(NCc1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCOCCOCCOc1ccc2c(c1)sc1nc(-c3ccc(CC(=O)Cc4cc(C(C)(C)C)on4)cc3)cn12)C(C)(C)C.C=C(NCc1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)COCCOc1ccc2c(c1)sc1nc(-c3ccc(CC(=O)Cc4cc(C(C)(C)C)on4)cc3)cn12)C(C)(C)C.C=C1CCC(N2C(=O)c3ccc(NCCCC(=O)CCOCCCCOc4ccc5c(c4)sc4nc(-c6ccc(CC(=O)Cc7cc(C(C)(C)C)on7)cc6)cn45)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-[[6-[4-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxybutoxy]-4-oxohexyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[2-[2-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide;2-[2-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?
The InChIKey is UIOWEQQCYBKGPG-PUYJRDQSSA-N. The full InChI is InChI=1S/C55H65N7O8S2.C52H59N7O7S2.C49H52N6O8S/c1-34(56-30-37-11-15-39(16-12-37)50-35(2)57-33-71-50)46-28-42(64)31-61(46)52(66)51(55(6,7)8)59-49(65)19-20-67-21-22-68-23-24-69-43-17-18-45-47(29-43)72-53-58-44(32-62(45)53)38-13-9-36(10-14-38)25-41(63)26-40-27-48(70-60-40)54(3,4)5;1-31(53-26-34-11-15-36(16-12-34)47-32(2)54-30-67-47)43-24-39(61)27-58(43)49(63)48(52(6,7)8)56-46(62)29-64-19-20-65-40-17-18-42-44(25-40)68-50-55-41(28-59(42)50)35-13-9-33(10-14-35)21-38(60)22-37-23-45(66-57-37)51(3,4)5;1-30-9-17-42(45(58)51-30)55-46(59)38-16-14-33(26-39(38)47(55)60)50-20-7-8-35(56)19-23-61-21-5-6-22-62-37-15-18-41-43(28-37)64-48-52-40(29-54(41)48)32-12-10-31(11-13-32)24-36(57)25-34-27-44(63-53-34)49(2,3)4/h9-18,27,29,32-33,42,46,51,56,64H,1,19-26,28,30-31H2,2-8H3,(H,59,65);9-18,23,25,28,30,39,43,48,53,61H,1,19-22,24,26-27,29H2,2-8H3,(H,56,62);10-16,18,26-29,42,50H,1,5-9,17,19-25H2,2-4H3,(H,51,58)/t42-,46+,51-;39-,43+,48-;/m11./s1.
What are the key properties of 5-[[6-[4-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxybutoxy]-4-oxohexyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[2-[2-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide;2-[2-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?
5-[[6-[4-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxybutoxy]-4-oxohexyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[2-[2-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide;2-[2-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide has a molecular weight of 2859.58 g/mol, XLogP of 25.64, 60 rotatable bonds, 8 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[4-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxybutoxy]-4-oxohexyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[2-[2-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide;2-[2-[2-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 161102244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).