(2S,4R)-1-[(2S)-2-[4-[2-[4-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3S)-3-amino-3-(2,2,2-trifluoroethyl)piperidin-1-yl]-2-pyridinyl]-2-fluorophenoxy]piperidin-1-yl]ethoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C58H73F4N13O6S — CID 176766591

About (2S,4R)-1-[(2S)-2-[4-[2-[4-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3S)-3-amino-3-(2,2,2-trifluoroethyl)piperidin-1-yl]-2-pyridinyl]-2-fluorophenoxy]piperidin-1-yl]ethoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[2-[4-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3S)-3-amino-3-(2,2,2-trifluoroethyl)piperidin-1-yl]-2-pyridinyl]-2-fluorophenoxy]piperidin-1-yl]ethoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 176766591) has the molecular formula C58H73F4N13O6S and a molecular weight of 1156.37 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[2-[4-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3S)-3-amino-3-(2,2,2-trifluoroethyl)piperidin-1-yl]-2-pyridinyl]-2-fluorophenoxy]piperidin-1-yl]ethoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[4-[2-[4-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3S)-3-amino-3-(2,2,2-trifluoroethyl)piperidin-1-yl]-2-pyridinyl]-2-fluorophenoxy]piperidin-1-yl]ethoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 176766591
• Molecular Formula: C58H73F4N13O6S
• Molecular Weight: 1156.37 g/mol
• Exact Mass: 1155.55
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[2-[4-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3S)-3-amino-3-(2,2,2-trifluoroethyl)piperidin-1-yl]-2-pyridinyl]-2-fluorophenoxy]piperidin-1-yl]ethoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCOCCN2CCC(Oc3ccc(-c4cc(Cn5cnc6c(N)ncnc65)c(N5CCC[C@](N)(CC(F)(F)F)C5)cn4)cc3F)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C58H73F4N13O6S/c1-35(37-9-11-38(12-10-37)50-36(2)69-34-82-50)70-54(78)45-26-41(76)29-75(45)55(79)51(56(3,4)5)71-48(77)8-6-22-80-23-21-72-19-15-42(16-20-72)81-47-14-13-39(24-43(47)59)44-25-40(28-74-33-68-49-52(63)66-32-67-53(49)74)46(27-65-44)73-18-7-17-57(64,31-73)30-58(60,61)62/h9-14,24-25,27,32-35,41-42,45,51,76H,6-8,15-23,26,28-31,64H2,1-5H3,(H,70,78)(H,71,77)(H2,63,66,67)/t35-,41+,45-,51+,57-/m0/s1
• InChIKey: SHUUQOVZDIFAJN-QAOJQNHCSA-N
• XLogP: 7.35
• TPSA: 245.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1156.37
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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-[4-[2-[4-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3S)-3-amino-3-(2,2,2-trifluoroethyl)piperidin-1-yl]-2-pyridinyl]-2-fluorophenoxy]piperidin-1-yl]ethoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[4-[2-[4-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3S)-3-amino-3-(2,2,2-trifluoroethyl)piperidin-1-yl]-2-pyridinyl]-2-fluorophenoxy]piperidin-1-yl]ethoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 176766591) is (2S,4R)-1-[(2S)-2-[4-[2-[4-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3S)-3-amino-3-(2,2,2-trifluoroethyl)piperidin-1-yl]-2-pyridinyl]-2-fluorophenoxy]piperidin-1-yl]ethoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-[2-[4-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3S)-3-amino-3-(2,2,2-trifluoroethyl)piperidin-1-yl]-2-pyridinyl]-2-fluorophenoxy]piperidin-1-yl]ethoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-[2-[4-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3S)-3-amino-3-(2,2,2-trifluoroethyl)piperidin-1-yl]-2-pyridinyl]-2-fluorophenoxy]piperidin-1-yl]ethoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCOCCN2CCC(Oc3ccc(-c4cc(Cn5cnc6c(N)ncnc65)c(N5CCC[C@](N)(CC(F)(F)F)C5)cn4)cc3F)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[2-[4-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3S)-3-amino-3-(2,2,2-trifluoroethyl)piperidin-1-yl]-2-pyridinyl]-2-fluorophenoxy]piperidin-1-yl]ethoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is SHUUQOVZDIFAJN-QAOJQNHCSA-N. The full InChI is InChI=1S/C58H73F4N13O6S/c1-35(37-9-11-38(12-10-37)50-36(2)69-34-82-50)70-54(78)45-26-41(76)29-75(45)55(79)51(56(3,4)5)71-48(77)8-6-22-80-23-21-72-19-15-42(16-20-72)81-47-14-13-39(24-43(47)59)44-25-40(28-74-33-68-49-52(63)66-32-67-53(49)74)46(27-65-44)73-18-7-17-57(64,31-73)30-58(60,61)62/h9-14,24-25,27,32-35,41-42,45,51,76H,6-8,15-23,26,28-31,64H2,1-5H3,(H,70,78)(H,71,77)(H2,63,66,67)/t35-,41+,45-,51+,57-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[2-[4-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3S)-3-amino-3-(2,2,2-trifluoroethyl)piperidin-1-yl]-2-pyridinyl]-2-fluorophenoxy]piperidin-1-yl]ethoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[4-[2-[4-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3S)-3-amino-3-(2,2,2-trifluoroethyl)piperidin-1-yl]-2-pyridinyl]-2-fluorophenoxy]piperidin-1-yl]ethoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1156.37 g/mol, XLogP of 7.35, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[4-[2-[4-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3S)-3-amino-3-(2,2,2-trifluoroethyl)piperidin-1-yl]-2-pyridinyl]-2-fluorophenoxy]piperidin-1-yl]ethoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176766591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).