[4-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentan-2-yl]oxy-[2-(4-ethyl-3,3,4-trimethylheptoxy)propan-2-yl]phosphinic acid

C31H53N2O8PS — CID 167162341

IUPAC[4-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentan-2-yl]oxy-[2-(4-ethyl-3,3,4-trimethylheptoxy)propan-2-yl]phosphinic acid
SMILESCCCC(C)(CC)C(C)(C)CCOC(C)(C)P(=O)(O)OC(C)CC(C)(C)SC1CC(=O)N(CCN2C(=O)C=CC2=O)C1=O
InChIInChI=1S/C31H53N2O8PS/c1-11-15-31(10,12-2)28(4,5)16-19-40-30(8,9)42(38,39)41-22(3)21-29(6,7)43-23-20-26(36)33(27(23)37)18-17-32-24(34)13-14-25(32)35/h13-14,22-23H,11-12,15-21H2,1-10H3,(H,38,39)
InChIKeyYESIAMBIPMIOHT-UHFFFAOYSA-N
MW644.81 g/mol
LogP5.92
Rot. Bonds18

About [4-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentan-2-yl]oxy-[2-(4-ethyl-3,3,4-trimethylheptoxy)propan-2-yl]phosphinic acid

[4-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentan-2-yl]oxy-[2-(4-ethyl-3,3,4-trimethylheptoxy)propan-2-yl]phosphinic acid (PubChem CID 167162341) has the molecular formula C31H53N2O8PS and a molecular weight of 644.81 g/mol. Its IUPAC name is [4-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentan-2-yl]oxy-[2-(4-ethyl-3,3,4-trimethylheptoxy)propan-2-yl]phosphinic acid.

Molecular Properties

Compound Name[4-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentan-2-yl]oxy-[2-(4-ethyl-3,3,4-trimethylheptoxy)propan-2-yl]phosphinic acid
PubChem CID167162341
Molecular FormulaC31H53N2O8PS
Molecular Weight644.81 g/mol
Exact Mass644.33
IUPAC Name[4-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentan-2-yl]oxy-[2-(4-ethyl-3,3,4-trimethylheptoxy)propan-2-yl]phosphinic acid
SMILESCCCC(C)(CC)C(C)(C)CCOC(C)(C)P(=O)(O)OC(C)CC(C)(C)SC1CC(=O)N(CCN2C(=O)C=CC2=O)C1=O
InChIInChI=1S/C31H53N2O8PS/c1-11-15-31(10,12-2)28(4,5)16-19-40-30(8,9)42(38,39)41-22(3)21-29(6,7)43-23-20-26(36)33(27(23)37)18-17-32-24(34)13-14-25(32)35/h13-14,22-23H,11-12,15-21H2,1-10H3,(H,38,39)
InChIKeyYESIAMBIPMIOHT-UHFFFAOYSA-N
XLogP5.92
TPSA130.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.81
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentan-2-yl]oxy-[2-(4-ethyl-3,3,4-trimethylheptoxy)propan-2-yl]phosphinic acid?
The IUPAC name of [4-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentan-2-yl]oxy-[2-(4-ethyl-3,3,4-trimethylheptoxy)propan-2-yl]phosphinic acid (CID 167162341) is [4-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentan-2-yl]oxy-[2-(4-ethyl-3,3,4-trimethylheptoxy)propan-2-yl]phosphinic acid.
What is the SMILES notation for [4-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentan-2-yl]oxy-[2-(4-ethyl-3,3,4-trimethylheptoxy)propan-2-yl]phosphinic acid?
The canonical SMILES for [4-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentan-2-yl]oxy-[2-(4-ethyl-3,3,4-trimethylheptoxy)propan-2-yl]phosphinic acid is CCCC(C)(CC)C(C)(C)CCOC(C)(C)P(=O)(O)OC(C)CC(C)(C)SC1CC(=O)N(CCN2C(=O)C=CC2=O)C1=O.
What is the InChIKey of [4-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentan-2-yl]oxy-[2-(4-ethyl-3,3,4-trimethylheptoxy)propan-2-yl]phosphinic acid?
The InChIKey is YESIAMBIPMIOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N2O8PS/c1-11-15-31(10,12-2)28(4,5)16-19-40-30(8,9)42(38,39)41-22(3)21-29(6,7)43-23-20-26(36)33(27(23)37)18-17-32-24(34)13-14-25(32)35/h13-14,22-23H,11-12,15-21H2,1-10H3,(H,38,39).
What are the key properties of [4-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentan-2-yl]oxy-[2-(4-ethyl-3,3,4-trimethylheptoxy)propan-2-yl]phosphinic acid?
[4-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentan-2-yl]oxy-[2-(4-ethyl-3,3,4-trimethylheptoxy)propan-2-yl]phosphinic acid has a molecular weight of 644.81 g/mol, XLogP of 5.92, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentan-2-yl]oxy-[2-(4-ethyl-3,3,4-trimethylheptoxy)propan-2-yl]phosphinic acid is sourced from PubChem (CID 167162341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).