(2S,4R)-1-[(2S)-2-[2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C58H78N12O7S — CID 162666774

About (2S,4R)-1-[(2S)-2-[2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 162666774) has the molecular formula C58H78N12O7S and a molecular weight of 1087.41 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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-[(2S)-2-[2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 162666774
• Molecular Formula: C58H78N12O7S
• Molecular Weight: 1087.41 g/mol
• Exact Mass: 1086.58
• IUPAC Name: (2S,4R)-1-[(2S)-2-[2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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@@H](NCCOCCOCCOCCOCCN2CCN(c3ccc(Nc4ncc5nc(Nc6ccccc6)n(C6CCCC6)c5n4)cc3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C58H78N12O7S/c1-41-51(78-40-62-41)43-16-14-42(15-17-43)37-60-54(72)50-36-48(71)39-69(50)55(73)52(58(2,3)4)59-22-28-74-30-32-76-34-35-77-33-31-75-29-27-67-23-25-68(26-24-67)46-20-18-45(19-21-46)63-56-61-38-49-53(66-56)70(47-12-8-9-13-47)57(65-49)64-44-10-6-5-7-11-44/h5-7,10-11,14-21,38,40,47-48,50,52,59,71H,8-9,12-13,22-37,39H2,1-4H3,(H,60,72)(H,64,65)(H,61,63,66)/t48-,50+,52-/m1/s1
• InChIKey: BPHMNBCRTHSRFO-KPYPFJKESA-N
• XLogP: 7.33
• TPSA: 205.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.41
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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-[(2S)-2-[2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 162666774) is (2S,4R)-1-[(2S)-2-[2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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-[(2S)-2-[2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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-[(2S)-2-[2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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@@H](NCCOCCOCCOCCOCCN2CCN(c3ccc(Nc4ncc5nc(Nc6ccccc6)n(C6CCCC6)c5n4)cc3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is BPHMNBCRTHSRFO-KPYPFJKESA-N. The full InChI is InChI=1S/C58H78N12O7S/c1-41-51(78-40-62-41)43-16-14-42(15-17-43)37-60-54(72)50-36-48(71)39-69(50)55(73)52(58(2,3)4)59-22-28-74-30-32-76-34-35-77-33-31-75-29-27-67-23-25-68(26-24-67)46-20-18-45(19-21-46)63-56-61-38-49-53(66-56)70(47-12-8-9-13-47)57(65-49)64-44-10-6-5-7-11-44/h5-7,10-11,14-21,38,40,47-48,50,52,59,71H,8-9,12-13,22-37,39H2,1-4H3,(H,60,72)(H,64,65)(H,61,63,66)/t48-,50+,52-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1087.41 g/mol, XLogP of 7.33, 27 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162666774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).