(2S,4R)-1-[(2S)-2-[8-[4-[[(3S)-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-3-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]piperidin-1-yl]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C61H79F4N13O5S — CID 176766614

About (2S,4R)-1-[(2S)-2-[8-[4-[[(3S)-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-3-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]piperidin-1-yl]octanoylamino]-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-[8-[4-[[(3S)-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-3-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]piperidin-1-yl]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 176766614) has the molecular formula C61H79F4N13O5S and a molecular weight of 1182.45 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[8-[4-[[(3S)-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-3-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]piperidin-1-yl]octanoylamino]-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-[8-[4-[[(3S)-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-3-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]piperidin-1-yl]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 176766614
• Molecular Formula: C61H79F4N13O5S
• Molecular Weight: 1182.45 g/mol
• Exact Mass: 1181.60
• IUPAC Name: (2S,4R)-1-[(2S)-2-[8-[4-[[(3S)-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-3-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]piperidin-1-yl]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@@](CC(F)(F)F)(NC4CCN(CCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)C3)cn2)cc1F
• InChI: InChI=1S/C61H79F4N13O5S/c1-38(40-14-16-41(17-15-40)53-39(2)71-37-84-53)72-57(81)48-29-45(79)32-78(48)58(82)54(59(3,4)5)73-51(80)13-10-8-7-9-11-23-75-25-20-44(21-26-75)74-60(33-61(63,64)65)22-12-24-76(34-60)49-30-67-47(42-18-19-50(83-6)46(62)27-42)28-43(49)31-77-36-70-52-55(66)68-35-69-56(52)77/h14-19,27-28,30,35-38,44-45,48,54,74,79H,7-13,20-26,29,31-34H2,1-6H3,(H,72,81)(H,73,80)(H2,66,68,69)/t38-,45+,48-,54+,60-/m0/s1
• InChIKey: WRNQXKNEAAFLQR-UQSUIBOLSA-N
• XLogP: 9.15
• TPSA: 221.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1182.45
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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-[8-[4-[[(3S)-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-3-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]piperidin-1-yl]octanoylamino]-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-[8-[4-[[(3S)-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-3-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]piperidin-1-yl]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 176766614) is (2S,4R)-1-[(2S)-2-[8-[4-[[(3S)-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-3-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]piperidin-1-yl]octanoylamino]-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-[8-[4-[[(3S)-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-3-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]piperidin-1-yl]octanoylamino]-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-[8-[4-[[(3S)-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-3-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]piperidin-1-yl]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is COc1ccc(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@@](CC(F)(F)F)(NC4CCN(CCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)C3)cn2)cc1F.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[8-[4-[[(3S)-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-3-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]piperidin-1-yl]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is WRNQXKNEAAFLQR-UQSUIBOLSA-N. The full InChI is InChI=1S/C61H79F4N13O5S/c1-38(40-14-16-41(17-15-40)53-39(2)71-37-84-53)72-57(81)48-29-45(79)32-78(48)58(82)54(59(3,4)5)73-51(80)13-10-8-7-9-11-23-75-25-20-44(21-26-75)74-60(33-61(63,64)65)22-12-24-76(34-60)49-30-67-47(42-18-19-50(83-6)46(62)27-42)28-43(49)31-77-36-70-52-55(66)68-35-69-56(52)77/h14-19,27-28,30,35-38,44-45,48,54,74,79H,7-13,20-26,29,31-34H2,1-6H3,(H,72,81)(H,73,80)(H2,66,68,69)/t38-,45+,48-,54+,60-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[8-[4-[[(3S)-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-3-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]piperidin-1-yl]octanoylamino]-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-[8-[4-[[(3S)-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-3-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]piperidin-1-yl]octanoylamino]-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 1182.45 g/mol, XLogP of 9.15, 22 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[8-[4-[[(3S)-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-3-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]piperidin-1-yl]octanoylamino]-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 176766614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).