(2S)-5-[2-[(1S,4S)-5-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-2-tert-butyl-1-[(2S,4R)-4-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]pentane-1,4-dione

C56H63BrN4O7S2 — CID 161361429

About (2S)-5-[2-[(1S,4S)-5-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-2-tert-butyl-1-[(2S,4R)-4-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]pentane-1,4-dione

(2S)-5-[2-[(1S,4S)-5-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-2-tert-butyl-1-[(2S,4R)-4-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]pentane-1,4-dione (PubChem CID 161361429) has the molecular formula C56H63BrN4O7S2 and a molecular weight of 1048.18 g/mol. Its IUPAC name is (2S)-5-[2-[(1S,4S)-5-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-2-tert-butyl-1-[(2S,4R)-4-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]pentane-1,4-dione.

Molecular Properties

• Compound Name: (2S)-5-[2-[(1S,4S)-5-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-2-tert-butyl-1-[(2S,4R)-4-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]pentane-1,4-dione
• PubChem CID: 161361429
• Molecular Formula: C56H63BrN4O7S2
• Molecular Weight: 1048.18 g/mol
• Exact Mass: 1046.33
• IUPAC Name: (2S)-5-[2-[(1S,4S)-5-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-2-tert-butyl-1-[(2S,4R)-4-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]pentane-1,4-dione
• SMILES: Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@@H](CC(=O)COCCN2C[C@@H]3C[C@H]2CN3CCOc2ccc(Oc3c(-c4ccc(Br)cc4)sc4cc(O)ccc34)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C56H63BrN4O7S2/c1-35-26-49(50(64)21-8-37-6-9-38(10-7-37)53-36(2)58-34-69-53)61(30-35)55(65)48(56(3,4)5)28-44(63)33-66-24-22-59-31-42-27-41(59)32-60(42)23-25-67-45-16-18-46(19-17-45)68-52-47-20-15-43(62)29-51(47)70-54(52)39-11-13-40(57)14-12-39/h6-7,9-20,29,34-35,41-42,48-49,62H,8,21-28,30-33H2,1-5H3/t35-,41+,42+,48-,49+/m1/s1
• InChIKey: QXMCPNBDZZIUDC-LPLXKDKQSA-N
• XLogP: 11.47
• TPSA: 121.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.18
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[2-[(1S,4S)-5-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-2-tert-butyl-1-[(2S,4R)-4-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]pentane-1,4-dione?

The IUPAC name of (2S)-5-[2-[(1S,4S)-5-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-2-tert-butyl-1-[(2S,4R)-4-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]pentane-1,4-dione (CID 161361429) is (2S)-5-[2-[(1S,4S)-5-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-2-tert-butyl-1-[(2S,4R)-4-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]pentane-1,4-dione.

What is the SMILES notation for (2S)-5-[2-[(1S,4S)-5-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-2-tert-butyl-1-[(2S,4R)-4-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]pentane-1,4-dione?

The canonical SMILES for (2S)-5-[2-[(1S,4S)-5-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-2-tert-butyl-1-[(2S,4R)-4-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]pentane-1,4-dione is Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@@H](CC(=O)COCCN2C[C@@H]3C[C@H]2CN3CCOc2ccc(Oc3c(-c4ccc(Br)cc4)sc4cc(O)ccc34)cc2)C(C)(C)C)cc1.

What is the InChIKey of (2S)-5-[2-[(1S,4S)-5-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-2-tert-butyl-1-[(2S,4R)-4-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]pentane-1,4-dione?

The InChIKey is QXMCPNBDZZIUDC-LPLXKDKQSA-N. The full InChI is InChI=1S/C56H63BrN4O7S2/c1-35-26-49(50(64)21-8-37-6-9-38(10-7-37)53-36(2)58-34-69-53)61(30-35)55(65)48(56(3,4)5)28-44(63)33-66-24-22-59-31-42-27-41(59)32-60(42)23-25-67-45-16-18-46(19-17-45)68-52-47-20-15-43(62)29-51(47)70-54(52)39-11-13-40(57)14-12-39/h6-7,9-20,29,34-35,41-42,48-49,62H,8,21-28,30-33H2,1-5H3/t35-,41+,42+,48-,49+/m1/s1.

What are the key properties of (2S)-5-[2-[(1S,4S)-5-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-2-tert-butyl-1-[(2S,4R)-4-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]pentane-1,4-dione?

(2S)-5-[2-[(1S,4S)-5-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-2-tert-butyl-1-[(2S,4R)-4-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]pentane-1,4-dione has a molecular weight of 1048.18 g/mol, XLogP of 11.47, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[2-[(1S,4S)-5-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-2-tert-butyl-1-[(2S,4R)-4-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]pentane-1,4-dione is sourced from PubChem (CID 161361429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).