(2S,4R)-1-[(2S)-2-[[2-[2-[(3R)-1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrrolidin-3-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C53H59FN4O9S2 — CID 159160679

About (2S,4R)-1-[(2S)-2-[[2-[2-[(3R)-1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrrolidin-3-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[2-[(3R)-1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrrolidin-3-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 159160679) has the molecular formula C53H59FN4O9S2 and a molecular weight of 979.21 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[2-[(3R)-1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrrolidin-3-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[2-[(3R)-1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrrolidin-3-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 159160679
• Molecular Formula: C53H59FN4O9S2
• Molecular Weight: 979.21 g/mol
• Exact Mass: 978.37
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[2-[(3R)-1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrrolidin-3-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ccsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCO[C@@H]2CCN(CCOc3ccc(Oc4c(-c5ccc(F)cc5)sc5cc(O)ccc45)cc3)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C53H59FN4O9S2/c1-33-20-26-68-48(33)35-7-5-34(6-8-35)29-55-51(62)44-27-39(60)30-58(44)52(63)50(53(2,3)4)56-46(61)32-64-24-25-66-42-19-21-57(31-42)22-23-65-40-14-16-41(17-15-40)67-47-43-18-13-38(59)28-45(43)69-49(47)36-9-11-37(54)12-10-36/h5-18,20,26,28,39,42,44,50,59-60H,19,21-25,27,29-32H2,1-4H3,(H,55,62)(H,56,61)/t39-,42-,44+,50-/m1/s1
• InChIKey: OLWYHCXWXNMTDA-FDRKOEROSA-N
• XLogP: 8.54
• TPSA: 159.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.21
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	4
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,4R)-1-[(2S)-2-[[2-[2-[(3R)-1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrrolidin-3-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[2-[(3R)-1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrrolidin-3-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 159160679) is (2S,4R)-1-[(2S)-2-[[2-[2-[(3R)-1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrrolidin-3-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[2-[(3R)-1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrrolidin-3-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ccsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCO[C@@H]2CCN(CCOc3ccc(Oc4c(-c5ccc(F)cc5)sc5cc(O)ccc45)cc3)C2)C(C)(C)C)cc1.

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

The InChIKey is OLWYHCXWXNMTDA-FDRKOEROSA-N. The full InChI is InChI=1S/C53H59FN4O9S2/c1-33-20-26-68-48(33)35-7-5-34(6-8-35)29-55-51(62)44-27-39(60)30-58(44)52(63)50(53(2,3)4)56-46(61)32-64-24-25-66-42-19-21-57(31-42)22-23-65-40-14-16-41(17-15-40)67-47-43-18-13-38(59)28-45(43)69-49(47)36-9-11-37(54)12-10-36/h5-18,20,26,28,39,42,44,50,59-60H,19,21-25,27,29-32H2,1-4H3,(H,55,62)(H,56,61)/t39-,42-,44+,50-/m1/s1.

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

(2S,4R)-1-[(2S)-2-[[2-[2-[(3R)-1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrrolidin-3-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 979.21 g/mol, XLogP of 8.54, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[2-[(3R)-1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrrolidin-3-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 159160679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).