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

C26H50N3O7PS — CID 163590278

About [(2S,4R)-4-methyl-1-[2-(propan-2-ylamino)acetyl]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-[2-(propan-2-ylamino)acetyl]pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate (PubChem CID 163590278) has the molecular formula C26H50N3O7PS and a molecular weight of 579.74 g/mol. Its IUPAC name is [(2S,4R)-4-methyl-1-[2-(propan-2-ylamino)acetyl]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-[2-(propan-2-ylamino)acetyl]pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate
• PubChem CID: 163590278
• Molecular Formula: C26H50N3O7PS
• Molecular Weight: 579.74 g/mol
• Exact Mass: 579.31
• IUPAC Name: [(2S,4R)-4-methyl-1-[2-(propan-2-ylamino)acetyl]pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate
• SMILES: CC(C)NCC(=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/C26H50N3O7PS/c1-18(2)27-13-26(31)28-14-21(7)11-22(28)17-35-37(32,33)36-24-12-23(16-34-19(3)4)29(15-24)25(30)9-8-10-38-20(5)6/h18-24,27H,8-17H2,1-7H3,(H,32,33)/t21-,22+,23+,24-/m1/s1
• InChIKey: FOADGVMGGLTCOY-NAVOZUGXSA-N
• XLogP: 3.67
• TPSA: 117.64 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	579.74
LogP ≤ 5	3.67
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 [(2S,4R)-4-methyl-1-[2-(propan-2-ylamino)acetyl]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-[2-(propan-2-ylamino)acetyl]pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate (CID 163590278) is [(2S,4R)-4-methyl-1-[2-(propan-2-ylamino)acetyl]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-[2-(propan-2-ylamino)acetyl]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-[2-(propan-2-ylamino)acetyl]pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate is CC(C)NCC(=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-[2-(propan-2-ylamino)acetyl]pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate?

The InChIKey is FOADGVMGGLTCOY-NAVOZUGXSA-N. The full InChI is InChI=1S/C26H50N3O7PS/c1-18(2)27-13-26(31)28-14-21(7)11-22(28)17-35-37(32,33)36-24-12-23(16-34-19(3)4)29(15-24)25(30)9-8-10-38-20(5)6/h18-24,27H,8-17H2,1-7H3,(H,32,33)/t21-,22+,23+,24-/m1/s1.

What are the key properties of [(2S,4R)-4-methyl-1-[2-(propan-2-ylamino)acetyl]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-[2-(propan-2-ylamino)acetyl]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 579.74 g/mol, XLogP of 3.67, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-4-methyl-1-[2-(propan-2-ylamino)acetyl]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 163590278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).