icosyl (2S)-2-[[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]carbonylamino]-3-phenylpropanoate

C54H73F4N9O5 — CID 176591602

About icosyl (2S)-2-[[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]carbonylamino]-3-phenylpropanoate

icosyl (2S)-2-[[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]carbonylamino]-3-phenylpropanoate (PubChem CID 176591602) has the molecular formula C54H73F4N9O5 and a molecular weight of 1004.23 g/mol. Its IUPAC name is icosyl (2S)-2-[[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]carbonylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: icosyl (2S)-2-[[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]carbonylamino]-3-phenylpropanoate
• PubChem CID: 176591602
• Molecular Formula: C54H73F4N9O5
• Molecular Weight: 1004.23 g/mol
• Exact Mass: 1003.57
• IUPAC Name: icosyl (2S)-2-[[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]carbonylamino]-3-phenylpropanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCOC(=O)[C@H](Cc1ccccc1)NC(=O)Oc1cc(F)c(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@@](N)([C@H](O)C(F)F)C3)cn2)cc1F
• InChI: InChI=1S/C54H73F4N9O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-71-52(69)44(29-38-24-20-19-21-25-38)65-53(70)72-46-32-41(55)40(31-42(46)56)43-30-39(34-67-37-64-47-50(59)62-36-63-51(47)67)45(33-61-43)66-27-23-26-54(60,35-66)48(68)49(57)58/h19-21,24-25,30-33,36-37,44,48-49,68H,2-18,22-23,26-29,34-35,60H2,1H3,(H,65,70)(H2,59,62,63)/t44-,48+,54-/m0/s1
• InChIKey: WKEQLMFWOAIJJR-WTDDWYMBSA-N
• XLogP: 11.01
• TPSA: 196.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.23
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of icosyl (2S)-2-[[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]carbonylamino]-3-phenylpropanoate?

The IUPAC name of icosyl (2S)-2-[[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]carbonylamino]-3-phenylpropanoate (CID 176591602) is icosyl (2S)-2-[[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]carbonylamino]-3-phenylpropanoate.

What is the SMILES notation for icosyl (2S)-2-[[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]carbonylamino]-3-phenylpropanoate?

The canonical SMILES for icosyl (2S)-2-[[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]carbonylamino]-3-phenylpropanoate is CCCCCCCCCCCCCCCCCCCCOC(=O)[C@H](Cc1ccccc1)NC(=O)Oc1cc(F)c(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@@](N)([C@H](O)C(F)F)C3)cn2)cc1F.

What is the InChIKey of icosyl (2S)-2-[[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]carbonylamino]-3-phenylpropanoate?

The InChIKey is WKEQLMFWOAIJJR-WTDDWYMBSA-N. The full InChI is InChI=1S/C54H73F4N9O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-71-52(69)44(29-38-24-20-19-21-25-38)65-53(70)72-46-32-41(55)40(31-42(46)56)43-30-39(34-67-37-64-47-50(59)62-36-63-51(47)67)45(33-61-43)66-27-23-26-54(60,35-66)48(68)49(57)58/h19-21,24-25,30-33,36-37,44,48-49,68H,2-18,22-23,26-29,34-35,60H2,1H3,(H,65,70)(H2,59,62,63)/t44-,48+,54-/m0/s1.

What are the key properties of icosyl (2S)-2-[[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]carbonylamino]-3-phenylpropanoate?

icosyl (2S)-2-[[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]carbonylamino]-3-phenylpropanoate has a molecular weight of 1004.23 g/mol, XLogP of 11.01, 30 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for icosyl (2S)-2-[[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]carbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 176591602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).