(2S,4R)-1-[2-[[2-[4-[2-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C52H59BrN6O8S2 — CID 135306184

About (2S,4R)-1-[2-[[2-[4-[2-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[[2-[4-[2-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 135306184) has the molecular formula C52H59BrN6O8S2 and a molecular weight of 1040.12 g/mol. Its IUPAC name is (2S,4R)-1-[2-[[2-[4-[2-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[[2-[4-[2-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 135306184
• Molecular Formula: C52H59BrN6O8S2
• Molecular Weight: 1040.12 g/mol
• Exact Mass: 1038.30
• IUPAC Name: (2S,4R)-1-[2-[[2-[4-[2-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CN2CCN(CCOCCOc3ccc(Oc4c(-c5ccc(Br)cc5)sc5cc(O)ccc45)cc3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C52H59BrN6O8S2/c1-33-47(68-32-55-33)35-7-5-34(6-8-35)29-54-50(63)43-27-39(61)30-59(43)51(64)49(52(2,3)4)56-45(62)31-58-21-19-57(20-22-58)23-24-65-25-26-66-40-14-16-41(17-15-40)67-46-42-18-13-38(60)28-44(42)69-48(46)36-9-11-37(53)12-10-36/h5-18,28,32,39,43,49,60-61H,19-27,29-31H2,1-4H3,(H,54,63)(H,56,62)/t39-,43+,49?/m1/s1
• InChIKey: WDYQIDIZLVGMST-QIILZIPISA-N
• XLogP: 8.08
• TPSA: 166.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.12
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[2-[[2-[4-[2-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[[2-[4-[2-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 135306184) is (2S,4R)-1-[2-[[2-[4-[2-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[[2-[4-[2-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[[2-[4-[2-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CN2CCN(CCOCCOc3ccc(Oc4c(-c5ccc(Br)cc5)sc5cc(O)ccc45)cc3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[2-[[2-[4-[2-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is WDYQIDIZLVGMST-QIILZIPISA-N. The full InChI is InChI=1S/C52H59BrN6O8S2/c1-33-47(68-32-55-33)35-7-5-34(6-8-35)29-54-50(63)43-27-39(61)30-59(43)51(64)49(52(2,3)4)56-45(62)31-58-21-19-57(20-22-58)23-24-65-25-26-66-40-14-16-41(17-15-40)67-46-42-18-13-38(60)28-44(42)69-48(46)36-9-11-37(53)12-10-36/h5-18,28,32,39,43,49,60-61H,19-27,29-31H2,1-4H3,(H,54,63)(H,56,62)/t39-,43+,49?/m1/s1.

What are the key properties of (2S,4R)-1-[2-[[2-[4-[2-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[[2-[4-[2-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1040.12 g/mol, XLogP of 8.08, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[[2-[4-[2-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135306184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).