[(2S)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-pentanoylpyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate

C22H43N3O11P2 — CID 90393267

About [(2S)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-pentanoylpyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate

[(2S)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-pentanoylpyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate (PubChem CID 90393267) has the molecular formula C22H43N3O11P2 and a molecular weight of 587.54 g/mol. Its IUPAC name is [(2S)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-pentanoylpyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-pentanoylpyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate
• PubChem CID: 90393267
• Molecular Formula: C22H43N3O11P2
• Molecular Weight: 587.54 g/mol
• Exact Mass: 587.24
• IUPAC Name: [(2S)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-pentanoylpyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate
• SMILES: CCCCC(=O)N1C[C@H](O)C[C@H]1COP(=O)(O)OC1C[C@@H](COP(=O)(O)OC)N(C(=O)CCCCCN)C1
• InChI: InChI=1S/C22H43N3O11P2/c1-3-4-8-21(27)24-13-19(26)11-17(24)15-35-38(31,32)36-20-12-18(16-34-37(29,30)33-2)25(14-20)22(28)9-6-5-7-10-23/h17-20,26H,3-16,23H2,1-2H3,(H,29,30)(H,31,32)/t17-,18-,19+,20?/m0/s1
• InChIKey: KGWPKVVUBWCGCX-GURQWTFNSA-N
• XLogP: 1.52
• TPSA: 198.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.54
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 [(2S)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-pentanoylpyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate?

The IUPAC name of [(2S)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-pentanoylpyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate (CID 90393267) is [(2S)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-pentanoylpyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate.

What is the SMILES notation for [(2S)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-pentanoylpyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate?

The canonical SMILES for [(2S)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-pentanoylpyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate is CCCCC(=O)N1C[C@H](O)C[C@H]1COP(=O)(O)OC1C[C@@H](COP(=O)(O)OC)N(C(=O)CCCCCN)C1.

What is the InChIKey of [(2S)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-pentanoylpyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate?

The InChIKey is KGWPKVVUBWCGCX-GURQWTFNSA-N. The full InChI is InChI=1S/C22H43N3O11P2/c1-3-4-8-21(27)24-13-19(26)11-17(24)15-35-38(31,32)36-20-12-18(16-34-37(29,30)33-2)25(14-20)22(28)9-6-5-7-10-23/h17-20,26H,3-16,23H2,1-2H3,(H,29,30)(H,31,32)/t17-,18-,19+,20?/m0/s1.

What are the key properties of [(2S)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-pentanoylpyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate?

[(2S)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-pentanoylpyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate has a molecular weight of 587.54 g/mol, XLogP of 1.52, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-pentanoylpyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate is sourced from PubChem (CID 90393267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).