(2S,4R)-1-[(2S)-2-[[2-[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]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C54H61BrN6O9S2 — CID 135278317

About (2S,4R)-1-[(2S)-2-[[2-[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]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[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]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 135278317) has the molecular formula C54H61BrN6O9S2 and a molecular weight of 1082.15 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[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]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[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]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 135278317
• Molecular Formula: C54H61BrN6O9S2
• Molecular Weight: 1082.15 g/mol
• Exact Mass: 1080.31
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[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]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCN2C[C@@H]3C[C@H]2CN3CCOc2ccc(Oc3c(-c4ccc(Br)cc4)sc4cc(O)ccc34)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C54H61BrN6O9S2/c1-32-49(71-31-56-32)34-7-5-33(6-8-34)44(29-62)57-52(66)45-24-40(64)28-61(45)53(67)51(54(2,3)4)58-47(65)30-68-21-19-59-26-38-23-37(59)27-60(38)20-22-69-41-14-16-42(17-15-41)70-48-43-18-13-39(63)25-46(43)72-50(48)35-9-11-36(55)12-10-35/h5-18,25,31,37-38,40,44-45,51,62-64H,19-24,26-30H2,1-4H3,(H,57,66)(H,58,65)/t37-,38-,40+,44-,45-,51+/m0/s1
• InChIKey: SVFBSANAJRODQH-ALTGLMDUSA-N
• XLogP: 7.76
• TPSA: 186.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.15
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[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]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[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]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 135278317) is (2S,4R)-1-[(2S)-2-[[2-[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]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[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]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[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]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=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,4R)-1-[(2S)-2-[[2-[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]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is SVFBSANAJRODQH-ALTGLMDUSA-N. The full InChI is InChI=1S/C54H61BrN6O9S2/c1-32-49(71-31-56-32)34-7-5-33(6-8-34)44(29-62)57-52(66)45-24-40(64)28-61(45)53(67)51(54(2,3)4)58-47(65)30-68-21-19-59-26-38-23-37(59)27-60(38)20-22-69-41-14-16-42(17-15-41)70-48-43-18-13-39(63)25-46(43)72-50(48)35-9-11-36(55)12-10-35/h5-18,25,31,37-38,40,44-45,51,62-64H,19-24,26-30H2,1-4H3,(H,57,66)(H,58,65)/t37-,38-,40+,44-,45-,51+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[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]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[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]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1082.15 g/mol, XLogP of 7.76, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[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]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135278317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).