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

C50H56N4O11S2 — CID 86566722

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

(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 86566722) has the molecular formula C50H56N4O11S2 and a molecular weight of 953.15 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 86566722
• Molecular Formula: C50H56N4O11S2
• Molecular Weight: 953.15 g/mol
• Exact Mass: 952.34
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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@@H](NC(=O)COCCOCCOCCOc2ccc(Oc3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C50H56N4O11S2/c1-31-45(66-30-52-31)33-7-5-32(6-8-33)27-51-48(59)41-25-37(57)28-54(41)49(60)47(50(2,3)4)53-43(58)29-63-22-21-61-19-20-62-23-24-64-38-14-16-39(17-15-38)65-44-40-18-13-36(56)26-42(40)67-46(44)34-9-11-35(55)12-10-34/h5-18,26,30,37,41,47,55-57H,19-25,27-29H2,1-4H3,(H,51,59)(H,53,58)/t37-,41+,47-/m1/s1
• InChIKey: GYBVIHPKUKPAAT-AWWHSMTCSA-N
• XLogP: 7.44
• TPSA: 198.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.15
LogP ≤ 5	7.44
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)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 86566722) is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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@@H](NC(=O)COCCOCCOCCOc2ccc(Oc3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)C(C)(C)C)cc1.

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

The InChIKey is GYBVIHPKUKPAAT-AWWHSMTCSA-N. The full InChI is InChI=1S/C50H56N4O11S2/c1-31-45(66-30-52-31)33-7-5-32(6-8-33)27-51-48(59)41-25-37(57)28-54(41)49(60)47(50(2,3)4)53-43(58)29-63-22-21-61-19-20-62-23-24-64-38-14-16-39(17-15-38)65-44-40-18-13-36(56)26-42(40)67-46(44)34-9-11-35(55)12-10-34/h5-18,26,30,37,41,47,55-57H,19-25,27-29H2,1-4H3,(H,51,59)(H,53,58)/t37-,41+,47-/m1/s1.

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

(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 953.15 g/mol, XLogP of 7.44, 21 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 86566722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).