[(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-2-methyl-4-oxobutyl]phosphonic acid

C43H77N8O17P — CID 90166981

About [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-2-methyl-4-oxobutyl]phosphonic acid

[(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-2-methyl-4-oxobutyl]phosphonic acid (PubChem CID 90166981) has the molecular formula C43H77N8O17P and a molecular weight of 1009.10 g/mol. Its IUPAC name is [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-2-methyl-4-oxobutyl]phosphonic acid.

Molecular Properties

• Compound Name: [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-2-methyl-4-oxobutyl]phosphonic acid
• PubChem CID: 90166981
• Molecular Formula: C43H77N8O17P
• Molecular Weight: 1009.10 g/mol
• Exact Mass: 1008.51
• IUPAC Name: [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-2-methyl-4-oxobutyl]phosphonic acid
• SMILES: COCCOCCOCCOCCOCCOCCOCCOCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@H](C(N)=O)[C@@H](C)CP(=O)(O)O
• InChI: InChI=1S/C43H77N8O17P/c1-30(2)25-34(42(56)48-35(26-33-27-45-29-46-33)41(55)47-32(4)40(54)50-38(39(44)53)31(3)28-69(58,59)60)49-43(57)36-7-6-9-51(36)37(52)8-10-62-13-14-64-17-18-66-21-22-68-24-23-67-20-19-65-16-15-63-12-11-61-5/h27,29-32,34-36,38H,6-26,28H2,1-5H3,(H2,44,53)(H,45,46)(H,47,55)(H,48,56)(H,49,57)(H,50,54)(H2,58,59,60)/t31-,32-,34-,35-,36-,38-/m0/s1
• InChIKey: OVNHVKZJQUVKDA-VGEOCFHSSA-N
• XLogP: -1.60
• TPSA: 339.85 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 40
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.10
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-2-methyl-4-oxobutyl]phosphonic acid?

The IUPAC name of [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-2-methyl-4-oxobutyl]phosphonic acid (CID 90166981) is [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-2-methyl-4-oxobutyl]phosphonic acid.

What is the SMILES notation for [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-2-methyl-4-oxobutyl]phosphonic acid?

The canonical SMILES for [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-2-methyl-4-oxobutyl]phosphonic acid is COCCOCCOCCOCCOCCOCCOCCOCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@H](C(N)=O)[C@@H](C)CP(=O)(O)O.

What is the InChIKey of [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-2-methyl-4-oxobutyl]phosphonic acid?

The InChIKey is OVNHVKZJQUVKDA-VGEOCFHSSA-N. The full InChI is InChI=1S/C43H77N8O17P/c1-30(2)25-34(42(56)48-35(26-33-27-45-29-46-33)41(55)47-32(4)40(54)50-38(39(44)53)31(3)28-69(58,59)60)49-43(57)36-7-6-9-51(36)37(52)8-10-62-13-14-64-17-18-66-21-22-68-24-23-67-20-19-65-16-15-63-12-11-61-5/h27,29-32,34-36,38H,6-26,28H2,1-5H3,(H2,44,53)(H,45,46)(H,47,55)(H,48,56)(H,49,57)(H,50,54)(H2,58,59,60)/t31-,32-,34-,35-,36-,38-/m0/s1.

What are the key properties of [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-2-methyl-4-oxobutyl]phosphonic acid?

[(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-2-methyl-4-oxobutyl]phosphonic acid has a molecular weight of 1009.10 g/mol, XLogP of -1.60, 40 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-2-methyl-4-oxobutyl]phosphonic acid is sourced from PubChem (CID 90166981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).