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

C27H51N2O7PS — CID 157104092

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

[(2S,4R)-4-methyl-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate (PubChem CID 157104092) has the molecular formula C27H51N2O7PS and a molecular weight of 578.75 g/mol. Its IUPAC name is [(2S,4R)-4-methyl-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,4R)-4-methyl-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate
• PubChem CID: 157104092
• Molecular Formula: C27H51N2O7PS
• Molecular Weight: 578.75 g/mol
• Exact Mass: 578.32
• IUPAC Name: [(2S,4R)-4-methyl-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate
• SMILES: CC(C)CCC(=O)N1C[C@H](C)C[C@H]1COP(=O)(O)O[C@@H]1C[C@@H](COC(C)C)N(C(=O)CCCSC(C)C)C1
• InChI: InChI=1S/C27H51N2O7PS/c1-19(2)10-11-27(31)28-15-22(7)13-23(28)18-35-37(32,33)36-25-14-24(17-34-20(3)4)29(16-25)26(30)9-8-12-38-21(5)6/h19-25H,8-18H2,1-7H3,(H,32,33)/t22-,23+,24+,25-/m1/s1
• InChIKey: LTTKKGMGVJNUFL-WSOYEBOPSA-N
• XLogP: 5.11
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.75
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of [(2S,4R)-4-methyl-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate (CID 157104092) is [(2S,4R)-4-methyl-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate.

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

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

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

The InChIKey is LTTKKGMGVJNUFL-WSOYEBOPSA-N. The full InChI is InChI=1S/C27H51N2O7PS/c1-19(2)10-11-27(31)28-15-22(7)13-23(28)18-35-37(32,33)36-25-14-24(17-34-20(3)4)29(16-25)26(30)9-8-12-38-21(5)6/h19-25H,8-18H2,1-7H3,(H,32,33)/t22-,23+,24+,25-/m1/s1.

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

[(2S,4R)-4-methyl-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate has a molecular weight of 578.75 g/mol, XLogP of 5.11, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-4-methyl-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate is sourced from PubChem (CID 157104092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).