(2S)-2-amino-3-[4-[(E)-N-[6-[3-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-oxohexoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid

C44H58N12O6 — CID 178057771

About (2S)-2-amino-3-[4-[(E)-N-[6-[3-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-oxohexoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[(E)-N-[6-[3-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-oxohexoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid (PubChem CID 178057771) has the molecular formula C44H58N12O6 and a molecular weight of 851.03 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[(E)-N-[6-[3-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-oxohexoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[4-[(E)-N-[6-[3-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-oxohexoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid
• PubChem CID: 178057771
• Molecular Formula: C44H58N12O6
• Molecular Weight: 851.03 g/mol
• Exact Mass: 850.46
• IUPAC Name: (2S)-2-amino-3-[4-[(E)-N-[6-[3-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-oxohexoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid
• SMILES: CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(c5nnc6n5CCN(C(=O)CCCCCO/N=C(\C)c5ccc(C[C@H](N)C(=O)O)cc5)C6)CC4)cc3)c2n1
• InChI: InChI=1S/C44H58N12O6/c1-3-4-23-61-43-48-39(46)38-41(49-43)56(44(60)47-38)27-32-11-9-31(10-12-32)26-53-19-17-34(18-20-53)40-51-50-36-28-54(21-22-55(36)40)37(57)8-6-5-7-24-62-52-29(2)33-15-13-30(14-16-33)25-35(45)42(58)59/h9-16,34-35H,3-8,17-28,45H2,1-2H3,(H,47,60)(H,58,59)(H2,46,48,49)/b52-29+/t35-/m0/s1
• InChIKey: MWHOATQCWFMIQP-NZWYCKIESA-N
• XLogP: 4.20
• TPSA: 237.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.03
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[(E)-N-[6-[3-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-oxohexoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-amino-3-[4-[(E)-N-[6-[3-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-oxohexoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid (CID 178057771) is (2S)-2-amino-3-[4-[(E)-N-[6-[3-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-oxohexoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[4-[(E)-N-[6-[3-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-oxohexoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-amino-3-[4-[(E)-N-[6-[3-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-oxohexoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(c5nnc6n5CCN(C(=O)CCCCCO/N=C(\C)c5ccc(C[C@H](N)C(=O)O)cc5)C6)CC4)cc3)c2n1.

What is the InChIKey of (2S)-2-amino-3-[4-[(E)-N-[6-[3-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-oxohexoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid?

The InChIKey is MWHOATQCWFMIQP-NZWYCKIESA-N. The full InChI is InChI=1S/C44H58N12O6/c1-3-4-23-61-43-48-39(46)38-41(49-43)56(44(60)47-38)27-32-11-9-31(10-12-32)26-53-19-17-34(18-20-53)40-51-50-36-28-54(21-22-55(36)40)37(57)8-6-5-7-24-62-52-29(2)33-15-13-30(14-16-33)25-35(45)42(58)59/h9-16,34-35H,3-8,17-28,45H2,1-2H3,(H,47,60)(H,58,59)(H2,46,48,49)/b52-29+/t35-/m0/s1.

What are the key properties of (2S)-2-amino-3-[4-[(E)-N-[6-[3-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-oxohexoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid?

(2S)-2-amino-3-[4-[(E)-N-[6-[3-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-oxohexoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid has a molecular weight of 851.03 g/mol, XLogP of 4.20, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[4-[(E)-N-[6-[3-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-oxohexoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid is sourced from PubChem (CID 178057771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).