(2S,4R)-1-[(2S)-2-[[11-[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-fluorophenoxy]piperidin-1-yl]-11-oxoundecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C62H80F3N13O7S — CID 176766522

About (2S,4R)-1-[(2S)-2-[[11-[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-fluorophenoxy]piperidin-1-yl]-11-oxoundecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[11-[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-fluorophenoxy]piperidin-1-yl]-11-oxoundecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 176766522) has the molecular formula C62H80F3N13O7S and a molecular weight of 1208.47 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[11-[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-fluorophenoxy]piperidin-1-yl]-11-oxoundecanoyl]amino]-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-[[11-[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-fluorophenoxy]piperidin-1-yl]-11-oxoundecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 176766522
• Molecular Formula: C62H80F3N13O7S
• Molecular Weight: 1208.47 g/mol
• Exact Mass: 1207.60
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[11-[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-fluorophenoxy]piperidin-1-yl]-11-oxoundecanoyl]amino]-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)CCCCCCCCCC(=O)N2CCC(Oc3ccc(-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/C62H80F3N13O7S/c1-38-53(86-37-73-38)40-17-15-39(16-18-40)30-69-59(83)47-29-43(79)33-78(47)60(84)54(61(2,3)4)74-50(80)13-10-8-6-5-7-9-11-14-51(81)75-25-21-44(22-26-75)85-49-20-19-41(27-45(49)63)46-28-42(32-77-36-72-52-57(66)70-35-71-58(52)77)48(31-68-46)76-24-12-23-62(67,34-76)55(82)56(64)65/h15-20,27-28,31,35-37,43-44,47,54-56,79,82H,5-14,21-26,29-30,32-34,67H2,1-4H3,(H,69,83)(H,74,80)(H2,66,70,71)/t43-,47+,54-,55-,62-/m1/s1
• InChIKey: VEMSKGCQNJNZAI-YSCMVVPHSA-N
• XLogP: 7.70
• TPSA: 273.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1208.47
LogP ≤ 5	7.70
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-[[11-[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-fluorophenoxy]piperidin-1-yl]-11-oxoundecanoyl]amino]-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-[[11-[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-fluorophenoxy]piperidin-1-yl]-11-oxoundecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 176766522) is (2S,4R)-1-[(2S)-2-[[11-[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-fluorophenoxy]piperidin-1-yl]-11-oxoundecanoyl]amino]-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-[[11-[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-fluorophenoxy]piperidin-1-yl]-11-oxoundecanoyl]amino]-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-[[11-[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-fluorophenoxy]piperidin-1-yl]-11-oxoundecanoyl]amino]-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)CCCCCCCCCC(=O)N2CCC(Oc3ccc(-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-[[11-[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-fluorophenoxy]piperidin-1-yl]-11-oxoundecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is VEMSKGCQNJNZAI-YSCMVVPHSA-N. The full InChI is InChI=1S/C62H80F3N13O7S/c1-38-53(86-37-73-38)40-17-15-39(16-18-40)30-69-59(83)47-29-43(79)33-78(47)60(84)54(61(2,3)4)74-50(80)13-10-8-6-5-7-9-11-14-51(81)75-25-21-44(22-26-75)85-49-20-19-41(27-45(49)63)46-28-42(32-77-36-72-52-57(66)70-35-71-58(52)77)48(31-68-46)76-24-12-23-62(67,34-76)55(82)56(64)65/h15-20,27-28,31,35-37,43-44,47,54-56,79,82H,5-14,21-26,29-30,32-34,67H2,1-4H3,(H,69,83)(H,74,80)(H2,66,70,71)/t43-,47+,54-,55-,62-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[11-[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-fluorophenoxy]piperidin-1-yl]-11-oxoundecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[11-[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-fluorophenoxy]piperidin-1-yl]-11-oxoundecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1208.47 g/mol, XLogP of 7.70, 24 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-[[11-[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-fluorophenoxy]piperidin-1-yl]-11-oxoundecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176766522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).