methyl [4-[2-[3-[3-[2-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]butanoylamino]methyl hydrogen phosphate

C19H33N4O10PS — CID 157225926

About methyl [4-[2-[3-[3-[2-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]butanoylamino]methyl hydrogen phosphate

methyl [4-[2-[3-[3-[2-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]butanoylamino]methyl hydrogen phosphate (PubChem CID 157225926) has the molecular formula C19H33N4O10PS and a molecular weight of 540.53 g/mol. Its IUPAC name is methyl [4-[2-[3-[3-[2-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]butanoylamino]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: methyl [4-[2-[3-[3-[2-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]butanoylamino]methyl hydrogen phosphate
• PubChem CID: 157225926
• Molecular Formula: C19H33N4O10PS
• Molecular Weight: 540.53 g/mol
• Exact Mass: 540.17
• IUPAC Name: methyl [4-[2-[3-[3-[2-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]butanoylamino]methyl hydrogen phosphate
• SMILES: CNC(C=O)CSC1CC(=O)N(CCC(=O)NCCOCCCC(=O)NCOP(=O)(O)OC)C1=O
• InChI: InChI=1S/C19H33N4O10PS/c1-20-14(11-24)12-35-15-10-18(27)23(19(15)28)7-5-17(26)21-6-9-32-8-3-4-16(25)22-13-33-34(29,30)31-2/h11,14-15,20H,3-10,12-13H2,1-2H3,(H,21,26)(H,22,25)(H,29,30)
• InChIKey: VRTIYJOXVOZWNU-UHFFFAOYSA-N
• XLogP: -1.23
• TPSA: 189.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.53
LogP ≤ 5	-1.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl [4-[2-[3-[3-[2-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]butanoylamino]methyl hydrogen phosphate?

The IUPAC name of methyl [4-[2-[3-[3-[2-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]butanoylamino]methyl hydrogen phosphate (CID 157225926) is methyl [4-[2-[3-[3-[2-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]butanoylamino]methyl hydrogen phosphate.

What is the SMILES notation for methyl [4-[2-[3-[3-[2-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]butanoylamino]methyl hydrogen phosphate?

The canonical SMILES for methyl [4-[2-[3-[3-[2-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]butanoylamino]methyl hydrogen phosphate is CNC(C=O)CSC1CC(=O)N(CCC(=O)NCCOCCCC(=O)NCOP(=O)(O)OC)C1=O.

What is the InChIKey of methyl [4-[2-[3-[3-[2-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]butanoylamino]methyl hydrogen phosphate?

The InChIKey is VRTIYJOXVOZWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N4O10PS/c1-20-14(11-24)12-35-15-10-18(27)23(19(15)28)7-5-17(26)21-6-9-32-8-3-4-16(25)22-13-33-34(29,30)31-2/h11,14-15,20H,3-10,12-13H2,1-2H3,(H,21,26)(H,22,25)(H,29,30).

What are the key properties of methyl [4-[2-[3-[3-[2-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]butanoylamino]methyl hydrogen phosphate?

methyl [4-[2-[3-[3-[2-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]butanoylamino]methyl hydrogen phosphate has a molecular weight of 540.53 g/mol, XLogP of -1.23, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl [4-[2-[3-[3-[2-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]butanoylamino]methyl hydrogen phosphate is sourced from PubChem (CID 157225926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).