[4-amino-3-[[3-hydroxy-2-[[2-[[2-[[1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-4,5-didehydro-3,6-dihydro-2H-pyridine-6-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-(8-phenyloctyl)imidazol-4-yl]propanoyl]amino]propanoyl]amino]-2-methyl-4-oxobutyl]phosphonic acid

C58H95N8O18P — CID 123458082

About [4-amino-3-[[3-hydroxy-2-[[2-[[2-[[1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-4,5-didehydro-3,6-dihydro-2H-pyridine-6-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-(8-phenyloctyl)imidazol-4-yl]propanoyl]amino]propanoyl]amino]-2-methyl-4-oxobutyl]phosphonic acid

[4-amino-3-[[3-hydroxy-2-[[2-[[2-[[1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-4,5-didehydro-3,6-dihydro-2H-pyridine-6-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-(8-phenyloctyl)imidazol-4-yl]propanoyl]amino]propanoyl]amino]-2-methyl-4-oxobutyl]phosphonic acid (PubChem CID 123458082) has the molecular formula C58H95N8O18P and a molecular weight of 1223.41 g/mol. Its IUPAC name is [4-amino-3-[[3-hydroxy-2-[[2-[[2-[[1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-4,5-didehydro-3,6-dihydro-2H-pyridine-6-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-(8-phenyloctyl)imidazol-4-yl]propanoyl]amino]propanoyl]amino]-2-methyl-4-oxobutyl]phosphonic acid.

Molecular Properties

• Compound Name: [4-amino-3-[[3-hydroxy-2-[[2-[[2-[[1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-4,5-didehydro-3,6-dihydro-2H-pyridine-6-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-(8-phenyloctyl)imidazol-4-yl]propanoyl]amino]propanoyl]amino]-2-methyl-4-oxobutyl]phosphonic acid
• PubChem CID: 123458082
• Molecular Formula: C58H95N8O18P
• Molecular Weight: 1223.41 g/mol
• Exact Mass: 1222.65
• IUPAC Name: [4-amino-3-[[3-hydroxy-2-[[2-[[2-[[1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-4,5-didehydro-3,6-dihydro-2H-pyridine-6-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-(8-phenyloctyl)imidazol-4-yl]propanoyl]amino]propanoyl]amino]-2-methyl-4-oxobutyl]phosphonic acid
• SMILES: COCCOCCOCCOCCOCCOCCOCCOCCC(=O)N1CCC#CC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cncn1CCCCCCCCc1ccccc1)C(=O)NC(CO)C(=O)NC(C(N)=O)C(C)CP(=O)(O)O
• InChI: InChI=1S/C58H95N8O18P/c1-44(2)38-48(62-58(73)51-19-13-15-22-66(51)52(68)20-23-78-26-27-80-30-31-82-34-35-84-37-36-83-33-32-81-29-28-79-25-24-77-4)55(70)61-49(56(71)63-50(41-67)57(72)64-53(54(59)69)45(3)42-85(74,75)76)39-47-40-60-43-65(47)21-14-8-6-5-7-10-16-46-17-11-9-12-18-46/h9,11-12,17-18,40,43-45,48-51,53,67H,5-8,10,14-16,20-39,41-42H2,1-4H3,(H2,59,69)(H,61,70)(H,62,73)(H,63,71)(H,64,72)(H2,74,75,76)
• InChIKey: OLPQRDNELZZYFB-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 349.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 50
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1223.41
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-amino-3-[[3-hydroxy-2-[[2-[[2-[[1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-4,5-didehydro-3,6-dihydro-2H-pyridine-6-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-(8-phenyloctyl)imidazol-4-yl]propanoyl]amino]propanoyl]amino]-2-methyl-4-oxobutyl]phosphonic acid?

The IUPAC name of [4-amino-3-[[3-hydroxy-2-[[2-[[2-[[1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-4,5-didehydro-3,6-dihydro-2H-pyridine-6-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-(8-phenyloctyl)imidazol-4-yl]propanoyl]amino]propanoyl]amino]-2-methyl-4-oxobutyl]phosphonic acid (CID 123458082) is [4-amino-3-[[3-hydroxy-2-[[2-[[2-[[1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-4,5-didehydro-3,6-dihydro-2H-pyridine-6-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-(8-phenyloctyl)imidazol-4-yl]propanoyl]amino]propanoyl]amino]-2-methyl-4-oxobutyl]phosphonic acid.

What is the SMILES notation for [4-amino-3-[[3-hydroxy-2-[[2-[[2-[[1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-4,5-didehydro-3,6-dihydro-2H-pyridine-6-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-(8-phenyloctyl)imidazol-4-yl]propanoyl]amino]propanoyl]amino]-2-methyl-4-oxobutyl]phosphonic acid?

The canonical SMILES for [4-amino-3-[[3-hydroxy-2-[[2-[[2-[[1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-4,5-didehydro-3,6-dihydro-2H-pyridine-6-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-(8-phenyloctyl)imidazol-4-yl]propanoyl]amino]propanoyl]amino]-2-methyl-4-oxobutyl]phosphonic acid is COCCOCCOCCOCCOCCOCCOCCOCCC(=O)N1CCC#CC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cncn1CCCCCCCCc1ccccc1)C(=O)NC(CO)C(=O)NC(C(N)=O)C(C)CP(=O)(O)O.

What is the InChIKey of [4-amino-3-[[3-hydroxy-2-[[2-[[2-[[1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-4,5-didehydro-3,6-dihydro-2H-pyridine-6-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-(8-phenyloctyl)imidazol-4-yl]propanoyl]amino]propanoyl]amino]-2-methyl-4-oxobutyl]phosphonic acid?

The InChIKey is OLPQRDNELZZYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H95N8O18P/c1-44(2)38-48(62-58(73)51-19-13-15-22-66(51)52(68)20-23-78-26-27-80-30-31-82-34-35-84-37-36-83-33-32-81-29-28-79-25-24-77-4)55(70)61-49(56(71)63-50(41-67)57(72)64-53(54(59)69)45(3)42-85(74,75)76)39-47-40-60-43-65(47)21-14-8-6-5-7-10-16-46-17-11-9-12-18-46/h9,11-12,17-18,40,43-45,48-51,53,67H,5-8,10,14-16,20-39,41-42H2,1-4H3,(H2,59,69)(H,61,70)(H,62,73)(H,63,71)(H,64,72)(H2,74,75,76).

What are the key properties of [4-amino-3-[[3-hydroxy-2-[[2-[[2-[[1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-4,5-didehydro-3,6-dihydro-2H-pyridine-6-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-(8-phenyloctyl)imidazol-4-yl]propanoyl]amino]propanoyl]amino]-2-methyl-4-oxobutyl]phosphonic acid?

[4-amino-3-[[3-hydroxy-2-[[2-[[2-[[1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-4,5-didehydro-3,6-dihydro-2H-pyridine-6-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-(8-phenyloctyl)imidazol-4-yl]propanoyl]amino]propanoyl]amino]-2-methyl-4-oxobutyl]phosphonic acid has a molecular weight of 1223.41 g/mol, XLogP of 1.04, 50 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-3-[[3-hydroxy-2-[[2-[[2-[[1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-4,5-didehydro-3,6-dihydro-2H-pyridine-6-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-(8-phenyloctyl)imidazol-4-yl]propanoyl]amino]propanoyl]amino]-2-methyl-4-oxobutyl]phosphonic acid is sourced from PubChem (CID 123458082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).