(2S,4R)-1-[(2S)-2-[3-[2-[3-[4-[[4-[5-[(3R)-3-amino-3-[(1R)-1-fluoro-2-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenyl]methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C60H77F2N13O8S — CID 176766556

About (2S,4R)-1-[(2S)-2-[3-[2-[3-[4-[[4-[5-[(3R)-3-amino-3-[(1R)-1-fluoro-2-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenyl]methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[3-[2-[3-[4-[[4-[5-[(3R)-3-amino-3-[(1R)-1-fluoro-2-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenyl]methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 176766556) has the molecular formula C60H77F2N13O8S and a molecular weight of 1178.42 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[2-[3-[4-[[4-[5-[(3R)-3-amino-3-[(1R)-1-fluoro-2-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenyl]methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]propanoylamino]-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-[3-[2-[3-[4-[[4-[5-[(3R)-3-amino-3-[(1R)-1-fluoro-2-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenyl]methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 176766556
• Molecular Formula: C60H77F2N13O8S
• Molecular Weight: 1178.42 g/mol
• Exact Mass: 1177.57
• IUPAC Name: (2S,4R)-1-[(2S)-2-[3-[2-[3-[4-[[4-[5-[(3R)-3-amino-3-[(1R)-1-fluoro-2-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenyl]methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]propanoylamino]-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](NC(=O)CCOCCOCCC(=O)N2CCC(Cc3ccc(-c4cc(Cn5cnc6c(N)ncnc65)c(N5CCC[C@](N)([C@@H](F)CO)C5)cn4)cc3F)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C60H77F2N13O8S/c1-37-53(84-36-70-37)40-8-6-39(7-9-40)28-66-57(80)47-27-44(77)31-75(47)58(81)54(59(2,3)4)71-50(78)14-20-82-22-23-83-21-15-51(79)72-18-12-38(13-19-72)24-41-10-11-42(25-45(41)61)46-26-43(30-74-35-69-52-55(63)67-34-68-56(52)74)48(29-65-46)73-17-5-16-60(64,33-73)49(62)32-76/h6-11,25-26,29,34-36,38,44,47,49,54,76-77H,5,12-24,27-28,30-33,64H2,1-4H3,(H,66,80)(H,71,78)(H2,63,67,68)/t44-,47+,49+,54-,60-/m1/s1
• InChIKey: AGYMYZZZZQYBBL-NAFXIABESA-N
• XLogP: 5.12
• TPSA: 282.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1178.42
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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-[3-[2-[3-[4-[[4-[5-[(3R)-3-amino-3-[(1R)-1-fluoro-2-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenyl]methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]propanoylamino]-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-[3-[2-[3-[4-[[4-[5-[(3R)-3-amino-3-[(1R)-1-fluoro-2-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenyl]methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 176766556) is (2S,4R)-1-[(2S)-2-[3-[2-[3-[4-[[4-[5-[(3R)-3-amino-3-[(1R)-1-fluoro-2-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenyl]methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]propanoylamino]-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-[3-[2-[3-[4-[[4-[5-[(3R)-3-amino-3-[(1R)-1-fluoro-2-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenyl]methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]propanoylamino]-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-[3-[2-[3-[4-[[4-[5-[(3R)-3-amino-3-[(1R)-1-fluoro-2-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenyl]methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]propanoylamino]-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](NC(=O)CCOCCOCCC(=O)N2CCC(Cc3ccc(-c4cc(Cn5cnc6c(N)ncnc65)c(N5CCC[C@](N)([C@@H](F)CO)C5)cn4)cc3F)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[3-[2-[3-[4-[[4-[5-[(3R)-3-amino-3-[(1R)-1-fluoro-2-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenyl]methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is AGYMYZZZZQYBBL-NAFXIABESA-N. The full InChI is InChI=1S/C60H77F2N13O8S/c1-37-53(84-36-70-37)40-8-6-39(7-9-40)28-66-57(80)47-27-44(77)31-75(47)58(81)54(59(2,3)4)71-50(78)14-20-82-22-23-83-21-15-51(79)72-18-12-38(13-19-72)24-41-10-11-42(25-45(41)61)46-26-43(30-74-35-69-52-55(63)67-34-68-56(52)74)48(29-65-46)73-17-5-16-60(64,33-73)49(62)32-76/h6-11,25-26,29,34-36,38,44,47,49,54,76-77H,5,12-24,27-28,30-33,64H2,1-4H3,(H,66,80)(H,71,78)(H2,63,67,68)/t44-,47+,49+,54-,60-/m1/s1.

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

(2S,4R)-1-[(2S)-2-[3-[2-[3-[4-[[4-[5-[(3R)-3-amino-3-[(1R)-1-fluoro-2-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenyl]methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1178.42 g/mol, XLogP of 5.12, 23 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[3-[2-[3-[4-[[4-[5-[(3R)-3-amino-3-[(1R)-1-fluoro-2-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenyl]methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176766556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).