[(4R)-4-hydroxy-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate

C26H49N2O8PS — CID 158501809

About [(4R)-4-hydroxy-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate

[(4R)-4-hydroxy-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate (PubChem CID 158501809) has the molecular formula C26H49N2O8PS and a molecular weight of 580.73 g/mol. Its IUPAC name is [(4R)-4-hydroxy-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(4R)-4-hydroxy-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate
• PubChem CID: 158501809
• Molecular Formula: C26H49N2O8PS
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.29
• IUPAC Name: [(4R)-4-hydroxy-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate
• SMILES: CC(C)CCC(=O)N1C[C@H](O)CC1COP(=O)(O)OC1C[C@@H](COC(C)C)N(C(=O)CCCSC(C)C)C1
• InChI: InChI=1S/C26H49N2O8PS/c1-18(2)9-10-26(31)27-14-23(29)12-21(27)17-35-37(32,33)36-24-13-22(16-34-19(3)4)28(15-24)25(30)8-7-11-38-20(5)6/h18-24,29H,7-17H2,1-6H3,(H,32,33)/t21?,22-,23+,24?/m0/s1
• InChIKey: GAWIXGMJDBGWCW-JULQRDMDSA-N
• XLogP: 3.83
• TPSA: 125.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 [(4R)-4-hydroxy-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate?

The IUPAC name of [(4R)-4-hydroxy-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate (CID 158501809) is [(4R)-4-hydroxy-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate.

What is the SMILES notation for [(4R)-4-hydroxy-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate?

The canonical SMILES for [(4R)-4-hydroxy-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate is CC(C)CCC(=O)N1C[C@H](O)CC1COP(=O)(O)OC1C[C@@H](COC(C)C)N(C(=O)CCCSC(C)C)C1.

What is the InChIKey of [(4R)-4-hydroxy-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate?

The InChIKey is GAWIXGMJDBGWCW-JULQRDMDSA-N. The full InChI is InChI=1S/C26H49N2O8PS/c1-18(2)9-10-26(31)27-14-23(29)12-21(27)17-35-37(32,33)36-24-13-22(16-34-19(3)4)28(15-24)25(30)8-7-11-38-20(5)6/h18-24,29H,7-17H2,1-6H3,(H,32,33)/t21?,22-,23+,24?/m0/s1.

What are the key properties of [(4R)-4-hydroxy-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate?

[(4R)-4-hydroxy-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate has a molecular weight of 580.73 g/mol, XLogP of 3.83, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-4-hydroxy-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate is sourced from PubChem (CID 158501809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).