(2S,4R)-1-[(2S)-2-[6-[4-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C58H73F4N13O6S — CID 176766552

About (2S,4R)-1-[(2S)-2-[6-[4-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]hexanoylamino]-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-[6-[4-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 176766552) has the molecular formula C58H73F4N13O6S and a molecular weight of 1156.37 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[6-[4-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]hexanoylamino]-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-[6-[4-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 176766552
• Molecular Formula: C58H73F4N13O6S
• Molecular Weight: 1156.37 g/mol
• Exact Mass: 1155.55
• IUPAC Name: (2S,4R)-1-[(2S)-2-[6-[4-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]hexanoylamino]-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)CCCCCN2CCC(Oc3cc(F)c(-c4cc(Cn5cnc6c(N)ncnc65)c(N5CCC[C@](N)([C@H](O)C(F)F)C5)cn4)cc3F)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C58H73F4N13O6S/c1-33(35-11-13-36(14-12-35)49-34(2)69-32-82-49)70-55(79)44-23-38(76)28-75(44)56(80)50(57(3,4)5)71-47(77)10-7-6-8-18-72-20-15-39(16-21-72)81-46-25-41(59)40(24-42(46)60)43-22-37(27-74-31-68-48-53(63)66-30-67-54(48)74)45(26-65-43)73-19-9-17-58(64,29-73)51(78)52(61)62/h11-14,22,24-26,30-33,38-39,44,50-52,76,78H,6-10,15-21,23,27-29,64H2,1-5H3,(H,70,79)(H,71,77)(H2,63,66,67)/t33-,38+,44-,50+,51+,58+/m0/s1
• InChIKey: LEOOQFZHWPWZLQ-RIJYSHRVSA-N
• XLogP: 6.93
• TPSA: 256.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1156.37
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	6
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-[6-[4-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]hexanoylamino]-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-[6-[4-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 176766552) is (2S,4R)-1-[(2S)-2-[6-[4-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]hexanoylamino]-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-[6-[4-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]hexanoylamino]-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-[6-[4-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]hexanoylamino]-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)CCCCCN2CCC(Oc3cc(F)c(-c4cc(Cn5cnc6c(N)ncnc65)c(N5CCC[C@](N)([C@H](O)C(F)F)C5)cn4)cc3F)CC2)C(C)(C)C)cc1.

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

The InChIKey is LEOOQFZHWPWZLQ-RIJYSHRVSA-N. The full InChI is InChI=1S/C58H73F4N13O6S/c1-33(35-11-13-36(14-12-35)49-34(2)69-32-82-49)70-55(79)44-23-38(76)28-75(44)56(80)50(57(3,4)5)71-47(77)10-7-6-8-18-72-20-15-39(16-21-72)81-46-25-41(59)40(24-42(46)60)43-22-37(27-74-31-68-48-53(63)66-30-67-54(48)74)45(26-65-43)73-19-9-17-58(64,29-73)51(78)52(61)62/h11-14,22,24-26,30-33,38-39,44,50-52,76,78H,6-10,15-21,23,27-29,64H2,1-5H3,(H,70,79)(H,71,77)(H2,63,66,67)/t33-,38+,44-,50+,51+,58+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[6-[4-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]hexanoylamino]-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-[6-[4-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]hexanoylamino]-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 6.93, 20 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[6-[4-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]hexanoylamino]-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 176766552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).