(2S)-1-[(2S)-2-[[2-[2-[2-[2-[4-[[2-(4-chlorophenyl)-6-hydroxy-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

C51H57ClN4O10S — CID 167181329

About (2S)-1-[(2S)-2-[[2-[2-[2-[2-[4-[[2-(4-chlorophenyl)-6-hydroxy-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-[[2-(4-chlorophenyl)-6-hydroxy-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 167181329) has the molecular formula C51H57ClN4O10S and a molecular weight of 953.55 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[2-[2-[2-[2-[4-[[2-(4-chlorophenyl)-6-hydroxy-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-[[2-(4-chlorophenyl)-6-hydroxy-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: 167181329
• Molecular Formula: C51H57ClN4O10S
• Molecular Weight: 953.55 g/mol
• Exact Mass: 952.35
• IUPAC Name: (2S)-1-[(2S)-2-[[2-[2-[2-[2-[4-[[2-(4-chlorophenyl)-6-hydroxy-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(-c4ccc(Cl)cc4)sc4cc(O)ccc34)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C51H57ClN4O10S/c1-32(34-8-10-35(11-9-34)45-33(2)53-31-65-45)54-49(59)42-7-6-22-56(42)50(60)48(51(3,4)5)55-44(58)30-63-26-25-61-23-24-62-27-28-64-39-17-19-40(20-18-39)66-46-41-21-16-38(57)29-43(41)67-47(46)36-12-14-37(52)15-13-36/h8-21,29,31-32,42,48,57H,6-7,22-28,30H2,1-5H3,(H,54,59)(H,55,58)/t32-,42-,48+/m0/s1
• InChIKey: KBYHUVKWZIHWOR-OESBWVLKSA-N
• XLogP: 9.51
• TPSA: 170.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.55
LogP ≤ 5	9.51
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-[[2-(4-chlorophenyl)-6-hydroxy-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-[[2-(4-chlorophenyl)-6-hydroxy-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 167181329) is (2S)-1-[(2S)-2-[[2-[2-[2-[2-[4-[[2-(4-chlorophenyl)-6-hydroxy-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-[[2-(4-chlorophenyl)-6-hydroxy-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-[[2-(4-chlorophenyl)-6-hydroxy-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(-c4ccc(Cl)cc4)sc4cc(O)ccc34)cc2)C(C)(C)C)cc1.

What is the InChIKey of (2S)-1-[(2S)-2-[[2-[2-[2-[2-[4-[[2-(4-chlorophenyl)-6-hydroxy-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 KBYHUVKWZIHWOR-OESBWVLKSA-N. The full InChI is InChI=1S/C51H57ClN4O10S/c1-32(34-8-10-35(11-9-34)45-33(2)53-31-65-45)54-49(59)42-7-6-22-56(42)50(60)48(51(3,4)5)55-44(58)30-63-26-25-61-23-24-62-27-28-64-39-17-19-40(20-18-39)66-46-41-21-16-38(57)29-43(41)67-47(46)36-12-14-37(52)15-13-36/h8-21,29,31-32,42,48,57H,6-7,22-28,30H2,1-5H3,(H,54,59)(H,55,58)/t32-,42-,48+/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[2-[2-[2-[2-[4-[[2-(4-chlorophenyl)-6-hydroxy-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-[[2-(4-chlorophenyl)-6-hydroxy-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 953.55 g/mol, XLogP of 9.51, 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-[[2-(4-chlorophenyl)-6-hydroxy-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 167181329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).