4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-1-[4-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]ethoxy]ethoxy]ethoxy]phenyl]-4-methylpentan-1-one;1-[2-[[(2S)-4-[4-[2-[4-[4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-4-methylpentanoyl]phenoxy]ethoxy]butanoyl]morpholin-2-yl]methoxy]-5-bromo-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea;1-[2-[[(2S)-4-[7-[4-[4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-4-methylpentanoyl]phenoxy]heptanoyl]morpholin-2-yl]methoxy]-5-bromo-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea;1-[5-bromo-4-methyl-2-[[(2S)-4-[8-[8-[(1R,6R,7S)-5-methylidene-3-oxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl]-5-nitronaphthalen-2-yl]oxyoctanoyl]morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea

C195H237Br4N21O31 — CID 160925881

About 4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-1-[4-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]ethoxy]ethoxy]ethoxy]phenyl]-4-methylpentan-1-one;1-[2-[[(2S)-4-[4-[2-[4-[4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-4-methylpentanoyl]phenoxy]ethoxy]butanoyl]morpholin-2-yl]methoxy]-5-bromo-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea;1-[2-[[(2S)-4-[7-[4-[4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-4-methylpentanoyl]phenoxy]heptanoyl]morpholin-2-yl]methoxy]-5-bromo-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea;1-[5-bromo-4-methyl-2-[[(2S)-4-[8-[8-[(1R,6R,7S)-5-methylidene-3-oxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl]-5-nitronaphthalen-2-yl]oxyoctanoyl]morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea

4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-1-[4-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]ethoxy]ethoxy]ethoxy]phenyl]-4-methylpentan-1-one;1-[2-[[(2S)-4-[4-[2-[4-[4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-4-methylpentanoyl]phenoxy]ethoxy]butanoyl]morpholin-2-yl]methoxy]-5-bromo-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea;1-[2-[[(2S)-4-[7-[4-[4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-4-methylpentanoyl]phenoxy]heptanoyl]morpholin-2-yl]methoxy]-5-bromo-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea;1-[5-bromo-4-methyl-2-[[(2S)-4-[8-[8-[(1R,6R,7S)-5-methylidene-3-oxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl]-5-nitronaphthalen-2-yl]oxyoctanoyl]morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea (PubChem CID 160925881) has the molecular formula C195H237Br4N21O31 and a molecular weight of 3690.77 g/mol. Its IUPAC name is 4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-1-[4-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]ethoxy]ethoxy]ethoxy]phenyl]-4-methylpentan-1-one;1-[2-[[(2S)-4-[4-[2-[4-[4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-4-methylpentanoyl]phenoxy]ethoxy]butanoyl]morpholin-2-yl]methoxy]-5-bromo-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea;1-[2-[[(2S)-4-[7-[4-[4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-4-methylpentanoyl]phenoxy]heptanoyl]morpholin-2-yl]methoxy]-5-bromo-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea;1-[5-bromo-4-methyl-2-[[(2S)-4-[8-[8-[(1R,6R,7S)-5-methylidene-3-oxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl]-5-nitronaphthalen-2-yl]oxyoctanoyl]morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea.

Molecular Properties

• Compound Name: 4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-1-[4-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]ethoxy]ethoxy]ethoxy]phenyl]-4-methylpentan-1-one;1-[2-[[(2S)-4-[4-[2-[4-[4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-4-methylpentanoyl]phenoxy]ethoxy]butanoyl]morpholin-2-yl]methoxy]-5-bromo-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea;1-[2-[[(2S)-4-[7-[4-[4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-4-methylpentanoyl]phenoxy]heptanoyl]morpholin-2-yl]methoxy]-5-bromo-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea;1-[5-bromo-4-methyl-2-[[(2S)-4-[8-[8-[(1R,6R,7S)-5-methylidene-3-oxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl]-5-nitronaphthalen-2-yl]oxyoctanoyl]morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
• PubChem CID: 160925881
• Molecular Formula: C195H237Br4N21O31
• Molecular Weight: 3690.77 g/mol
• Exact Mass: 3684.43
• IUPAC Name: 4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-1-[4-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]ethoxy]ethoxy]ethoxy]phenyl]-4-methylpentan-1-one;1-[2-[[(2S)-4-[4-[2-[4-[4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-4-methylpentanoyl]phenoxy]ethoxy]butanoyl]morpholin-2-yl]methoxy]-5-bromo-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea;1-[2-[[(2S)-4-[7-[4-[4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-4-methylpentanoyl]phenoxy]heptanoyl]morpholin-2-yl]methoxy]-5-bromo-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea;1-[5-bromo-4-methyl-2-[[(2S)-4-[8-[8-[(1R,6R,7S)-5-methylidene-3-oxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl]-5-nitronaphthalen-2-yl]oxyoctanoyl]morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
• SMILES: C=C1[C@H]2[C@H]3CC[C@H](C3)N2C(=O)N1c1ccc([N+](=O)[O-])c2ccc(OCCCCCCCC(=O)N3CCO[C@H](COc4cc(C)c(Br)cc4NC(=O)Nc4cnc(C)cn4)C3)cc12.Cc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](C(C)(C)CCC(=O)c1ccc(OCCCCCCC(=O)N3CCO[C@H](COc4cc(C)c(Br)cc4NC(=O)Nc4cnc(C)cn4)C3)cc1)C2.Cc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](C(C)(C)CCC(=O)c1ccc(OCCOCCCC(=O)N3CCO[C@H](COc4cc(C)c(Br)cc4NC(=O)Nc4cnc(C)cn4)C3)cc1)C2.Cc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](C(C)(C)CCC(=O)c1ccc(OCCOCCOCCN3CCO[C@H](COc4cc(C)c(Br)cc4CC(=O)Cc4cnc(C)cn4)C3)cc1)C2
• InChI: InChI=1S/C51H64BrN3O8.C50H62BrN5O7.C49H60BrN5O8.C45H51BrN8O8/c1-34-6-7-38-27-46(44-13-17-62-50(44)45(38)24-34)51(4,5)14-12-48(57)37-8-10-42(11-9-37)61-23-22-59-21-20-58-18-15-55-16-19-60-43(32-55)33-63-49-25-35(2)47(52)28-39(49)26-41(56)29-40-31-53-36(3)30-54-40;1-32-11-12-36-26-41(39-18-22-62-48(39)40(36)24-32)50(4,5)19-17-44(57)35-13-15-37(16-14-35)60-21-9-7-6-8-10-47(58)56-20-23-61-38(30-56)31-63-45-25-33(2)42(51)27-43(45)54-49(59)55-46-29-52-34(3)28-53-46;1-31-8-9-35-25-40(38-15-19-62-47(38)39(35)23-31)49(4,5)16-14-43(56)34-10-12-36(13-11-34)61-22-21-59-18-6-7-46(57)55-17-20-60-37(29-55)30-63-44-24-32(2)41(50)26-42(44)53-48(58)54-45-28-51-33(3)27-52-45;1-27-19-40(37(22-36(27)46)49-44(56)50-41-24-47-28(2)23-48-41)62-26-33-25-51(16-18-61-33)42(55)9-7-5-4-6-8-17-60-32-12-13-34-35(21-32)38(14-15-39(34)54(58)59)52-29(3)43-30-10-11-31(20-30)53(43)45(52)57/h6-11,24-25,28,30-31,43-44,46,50H,12-23,26-27,29,32-33H2,1-5H3;11-16,24-25,27-29,38-39,41,48H,6-10,17-23,26,30-31H2,1-5H3,(H2,53,54,55,59);8-13,23-24,26-28,37-38,40,47H,6-7,14-22,25,29-30H2,1-5H3,(H2,52,53,54,58);12-15,19,21-24,30-31,33,43H,3-11,16-18,20,25-26H2,1-2H3,(H2,48,49,50,56)/t43-,44-,46-,50-;38-,39-,41-,48-;37-,38-,40-,47-;30-,31+,33-,43-/m0000/s1
• InChIKey: SSQBXPNTBRNXAM-XAZLHEHHSA-N
• XLogP: 37.16
• TPSA: 591.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 40
• Rotatable Bonds: 74
• Heavy Atoms: 251
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3690.77
LogP ≤ 5	37.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-1-[4-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]ethoxy]ethoxy]ethoxy]phenyl]-4-methylpentan-1-one;1-[2-[[(2S)-4-[4-[2-[4-[4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-4-methylpentanoyl]phenoxy]ethoxy]butanoyl]morpholin-2-yl]methoxy]-5-bromo-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea;1-[2-[[(2S)-4-[7-[4-[4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-4-methylpentanoyl]phenoxy]heptanoyl]morpholin-2-yl]methoxy]-5-bromo-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea;1-[5-bromo-4-methyl-2-[[(2S)-4-[8-[8-[(1R,6R,7S)-5-methylidene-3-oxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl]-5-nitronaphthalen-2-yl]oxyoctanoyl]morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea?

The IUPAC name of 4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-1-[4-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]ethoxy]ethoxy]ethoxy]phenyl]-4-methylpentan-1-one;1-[2-[[(2S)-4-[4-[2-[4-[4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-4-methylpentanoyl]phenoxy]ethoxy]butanoyl]morpholin-2-yl]methoxy]-5-bromo-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea;1-[2-[[(2S)-4-[7-[4-[4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-4-methylpentanoyl]phenoxy]heptanoyl]morpholin-2-yl]methoxy]-5-bromo-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea;1-[5-bromo-4-methyl-2-[[(2S)-4-[8-[8-[(1R,6R,7S)-5-methylidene-3-oxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl]-5-nitronaphthalen-2-yl]oxyoctanoyl]morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea (CID 160925881) is 4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-1-[4-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]ethoxy]ethoxy]ethoxy]phenyl]-4-methylpentan-1-one;1-[2-[[(2S)-4-[4-[2-[4-[4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-4-methylpentanoyl]phenoxy]ethoxy]butanoyl]morpholin-2-yl]methoxy]-5-bromo-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea;1-[2-[[(2S)-4-[7-[4-[4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-4-methylpentanoyl]phenoxy]heptanoyl]morpholin-2-yl]methoxy]-5-bromo-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea;1-[5-bromo-4-methyl-2-[[(2S)-4-[8-[8-[(1R,6R,7S)-5-methylidene-3-oxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl]-5-nitronaphthalen-2-yl]oxyoctanoyl]morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea.

What is the SMILES notation for 4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-1-[4-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]ethoxy]ethoxy]ethoxy]phenyl]-4-methylpentan-1-one;1-[2-[[(2S)-4-[4-[2-[4-[4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-4-methylpentanoyl]phenoxy]ethoxy]butanoyl]morpholin-2-yl]methoxy]-5-bromo-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea;1-[2-[[(2S)-4-[7-[4-[4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-4-methylpentanoyl]phenoxy]heptanoyl]morpholin-2-yl]methoxy]-5-bromo-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea;1-[5-bromo-4-methyl-2-[[(2S)-4-[8-[8-[(1R,6R,7S)-5-methylidene-3-oxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl]-5-nitronaphthalen-2-yl]oxyoctanoyl]morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea?

The canonical SMILES for 4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-1-[4-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]ethoxy]ethoxy]ethoxy]phenyl]-4-methylpentan-1-one;1-[2-[[(2S)-4-[4-[2-[4-[4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-4-methylpentanoyl]phenoxy]ethoxy]butanoyl]morpholin-2-yl]methoxy]-5-bromo-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea;1-[2-[[(2S)-4-[7-[4-[4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-4-methylpentanoyl]phenoxy]heptanoyl]morpholin-2-yl]methoxy]-5-bromo-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea;1-[5-bromo-4-methyl-2-[[(2S)-4-[8-[8-[(1R,6R,7S)-5-methylidene-3-oxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl]-5-nitronaphthalen-2-yl]oxyoctanoyl]morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea is C=C1[C@H]2[C@H]3CC[C@H](C3)N2C(=O)N1c1ccc([N+](=O)[O-])c2ccc(OCCCCCCCC(=O)N3CCO[C@H](COc4cc(C)c(Br)cc4NC(=O)Nc4cnc(C)cn4)C3)cc12.Cc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](C(C)(C)CCC(=O)c1ccc(OCCCCCCC(=O)N3CCO[C@H](COc4cc(C)c(Br)cc4NC(=O)Nc4cnc(C)cn4)C3)cc1)C2.Cc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](C(C)(C)CCC(=O)c1ccc(OCCOCCCC(=O)N3CCO[C@H](COc4cc(C)c(Br)cc4NC(=O)Nc4cnc(C)cn4)C3)cc1)C2.Cc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](C(C)(C)CCC(=O)c1ccc(OCCOCCOCCN3CCO[C@H](COc4cc(C)c(Br)cc4CC(=O)Cc4cnc(C)cn4)C3)cc1)C2.

What is the InChIKey of 4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-1-[4-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]ethoxy]ethoxy]ethoxy]phenyl]-4-methylpentan-1-one;1-[2-[[(2S)-4-[4-[2-[4-[4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-4-methylpentanoyl]phenoxy]ethoxy]butanoyl]morpholin-2-yl]methoxy]-5-bromo-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea;1-[2-[[(2S)-4-[7-[4-[4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-4-methylpentanoyl]phenoxy]heptanoyl]morpholin-2-yl]methoxy]-5-bromo-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea;1-[5-bromo-4-methyl-2-[[(2S)-4-[8-[8-[(1R,6R,7S)-5-methylidene-3-oxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl]-5-nitronaphthalen-2-yl]oxyoctanoyl]morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea?

The InChIKey is SSQBXPNTBRNXAM-XAZLHEHHSA-N. The full InChI is InChI=1S/C51H64BrN3O8.C50H62BrN5O7.C49H60BrN5O8.C45H51BrN8O8/c1-34-6-7-38-27-46(44-13-17-62-50(44)45(38)24-34)51(4,5)14-12-48(57)37-8-10-42(11-9-37)61-23-22-59-21-20-58-18-15-55-16-19-60-43(32-55)33-63-49-25-35(2)47(52)28-39(49)26-41(56)29-40-31-53-36(3)30-54-40;1-32-11-12-36-26-41(39-18-22-62-48(39)40(36)24-32)50(4,5)19-17-44(57)35-13-15-37(16-14-35)60-21-9-7-6-8-10-47(58)56-20-23-61-38(30-56)31-63-45-25-33(2)42(51)27-43(45)54-49(59)55-46-29-52-34(3)28-53-46;1-31-8-9-35-25-40(38-15-19-62-47(38)39(35)23-31)49(4,5)16-14-43(56)34-10-12-36(13-11-34)61-22-21-59-18-6-7-46(57)55-17-20-60-37(29-55)30-63-44-24-32(2)41(50)26-42(44)53-48(58)54-45-28-51-33(3)27-52-45;1-27-19-40(37(22-36(27)46)49-44(56)50-41-24-47-28(2)23-48-41)62-26-33-25-51(16-18-61-33)42(55)9-7-5-4-6-8-17-60-32-12-13-34-35(21-32)38(14-15-39(34)54(58)59)52-29(3)43-30-10-11-31(20-30)53(43)45(52)57/h6-11,24-25,28,30-31,43-44,46,50H,12-23,26-27,29,32-33H2,1-5H3;11-16,24-25,27-29,38-39,41,48H,6-10,17-23,26,30-31H2,1-5H3,(H2,53,54,55,59);8-13,23-24,26-28,37-38,40,47H,6-7,14-22,25,29-30H2,1-5H3,(H2,52,53,54,58);12-15,19,21-24,30-31,33,43H,3-11,16-18,20,25-26H2,1-2H3,(H2,48,49,50,56)/t43-,44-,46-,50-;38-,39-,41-,48-;37-,38-,40-,47-;30-,31+,33-,43-/m0000/s1.

What are the key properties of 4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-1-[4-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]ethoxy]ethoxy]ethoxy]phenyl]-4-methylpentan-1-one;1-[2-[[(2S)-4-[4-[2-[4-[4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-4-methylpentanoyl]phenoxy]ethoxy]butanoyl]morpholin-2-yl]methoxy]-5-bromo-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea;1-[2-[[(2S)-4-[7-[4-[4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-4-methylpentanoyl]phenoxy]heptanoyl]morpholin-2-yl]methoxy]-5-bromo-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea;1-[5-bromo-4-methyl-2-[[(2S)-4-[8-[8-[(1R,6R,7S)-5-methylidene-3-oxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl]-5-nitronaphthalen-2-yl]oxyoctanoyl]morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea?

4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-1-[4-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]ethoxy]ethoxy]ethoxy]phenyl]-4-methylpentan-1-one;1-[2-[[(2S)-4-[4-[2-[4-[4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-4-methylpentanoyl]phenoxy]ethoxy]butanoyl]morpholin-2-yl]methoxy]-5-bromo-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea;1-[2-[[(2S)-4-[7-[4-[4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-4-methylpentanoyl]phenoxy]heptanoyl]morpholin-2-yl]methoxy]-5-bromo-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea;1-[5-bromo-4-methyl-2-[[(2S)-4-[8-[8-[(1R,6R,7S)-5-methylidene-3-oxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl]-5-nitronaphthalen-2-yl]oxyoctanoyl]morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea has a molecular weight of 3690.77 g/mol, XLogP of 37.16, 74 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-1-[4-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]ethoxy]ethoxy]ethoxy]phenyl]-4-methylpentan-1-one;1-[2-[[(2S)-4-[4-[2-[4-[4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-4-methylpentanoyl]phenoxy]ethoxy]butanoyl]morpholin-2-yl]methoxy]-5-bromo-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea;1-[2-[[(2S)-4-[7-[4-[4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-4-methylpentanoyl]phenoxy]heptanoyl]morpholin-2-yl]methoxy]-5-bromo-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea;1-[5-bromo-4-methyl-2-[[(2S)-4-[8-[8-[(1R,6R,7S)-5-methylidene-3-oxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl]-5-nitronaphthalen-2-yl]oxyoctanoyl]morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea is sourced from PubChem (CID 160925881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).