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

C51H58N4O10S — CID 167181175

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

(2S)-1-[(2S)-2-[[2-[2-[2-[2-[4-[(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 167181175) has the molecular formula C51H58N4O10S and a molecular weight of 919.11 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[2-[2-[2-[2-[4-[(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[2-[2-[2-[2-[4-[(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 167181175
• Molecular Formula: C51H58N4O10S
• Molecular Weight: 919.11 g/mol
• Exact Mass: 918.39
• IUPAC Name: (2S)-1-[(2S)-2-[[2-[2-[2-[2-[4-[(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncoc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)COCCOCCOCCOc2ccc(Oc3c(-c4ccccc4)sc4cc(O)ccc34)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C51H58N4O10S/c1-33(35-13-15-36(16-14-35)45-34(2)52-32-64-45)53-49(58)42-12-9-23-55(42)50(59)48(51(3,4)5)54-44(57)31-62-27-26-60-24-25-61-28-29-63-39-18-20-40(21-19-39)65-46-41-22-17-38(56)30-43(41)66-47(46)37-10-7-6-8-11-37/h6-8,10-11,13-22,30,32-33,42,48,56H,9,12,23-29,31H2,1-5H3,(H,53,58)(H,54,57)/t33-,42-,48+/m0/s1
• InChIKey: ICQIEOYZXBPGBD-ZKCJPYQFSA-N
• XLogP: 8.86
• TPSA: 170.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.11
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	3
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)-1-[(2S)-2-[[2-[2-[2-[2-[4-[(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[2-[2-[2-[2-[4-[(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 167181175) is (2S)-1-[(2S)-2-[[2-[2-[2-[2-[4-[(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-[(2S)-2-[[2-[2-[2-[2-[4-[(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncoc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)COCCOCCOCCOc2ccc(Oc3c(-c4ccccc4)sc4cc(O)ccc34)cc2)C(C)(C)C)cc1.

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

The InChIKey is ICQIEOYZXBPGBD-ZKCJPYQFSA-N. The full InChI is InChI=1S/C51H58N4O10S/c1-33(35-13-15-36(16-14-35)45-34(2)52-32-64-45)53-49(58)42-12-9-23-55(42)50(59)48(51(3,4)5)54-44(57)31-62-27-26-60-24-25-61-28-29-63-39-18-20-40(21-19-39)65-46-41-22-17-38(56)30-43(41)66-47(46)37-10-7-6-8-11-37/h6-8,10-11,13-22,30,32-33,42,48,56H,9,12,23-29,31H2,1-5H3,(H,53,58)(H,54,57)/t33-,42-,48+/m0/s1.

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

(2S)-1-[(2S)-2-[[2-[2-[2-[2-[4-[(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 919.11 g/mol, XLogP of 8.86, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[2-[2-[2-[2-[4-[(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167181175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).