1-[1-[2-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid

C38H62N3O16P — CID 54748038

About 1-[1-[2-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid

1-[1-[2-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 54748038) has the molecular formula C38H62N3O16P and a molecular weight of 847.89 g/mol. Its IUPAC name is 1-[1-[2-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[2-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
• PubChem CID: 54748038
• Molecular Formula: C38H62N3O16P
• Molecular Weight: 847.89 g/mol
• Exact Mass: 847.39
• IUPAC Name: 1-[1-[2-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
• SMILES: CCCCCCCCCCCCCCCCOC(COC(=O)CCC(=O)NCC(=O)N1CCCC1C(=O)N1CC(O)CC1C(=O)O)C1OC(=O)C(OP(=O)(O)O)=C1O
• InChI: InChI=1S/C38H62N3O16P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-54-29(34-33(46)35(38(50)56-34)57-58(51,52)53)25-55-32(45)19-18-30(43)39-23-31(44)40-20-16-17-27(40)36(47)41-24-26(42)22-28(41)37(48)49/h26-29,34,42,46H,2-25H2,1H3,(H,39,43)(H,48,49)(H2,51,52,53)
• InChIKey: NRNHDLDNTCBNEL-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 276.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.89
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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 1-[1-[2-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[1-[2-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 54748038) is 1-[1-[2-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[1-[2-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[1-[2-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid is CCCCCCCCCCCCCCCCOC(COC(=O)CCC(=O)NCC(=O)N1CCCC1C(=O)N1CC(O)CC1C(=O)O)C1OC(=O)C(OP(=O)(O)O)=C1O.

What is the InChIKey of 1-[1-[2-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The InChIKey is NRNHDLDNTCBNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62N3O16P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-54-29(34-33(46)35(38(50)56-34)57-58(51,52)53)25-55-32(45)19-18-30(43)39-23-31(44)40-20-16-17-27(40)36(47)41-24-26(42)22-28(41)37(48)49/h26-29,34,42,46H,2-25H2,1H3,(H,39,43)(H,48,49)(H2,51,52,53).

What are the key properties of 1-[1-[2-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid?

1-[1-[2-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 847.89 g/mol, XLogP of 3.13, 28 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54748038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).