2-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethoxy]ethyl N-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethyl]carbamate

C23H40N4O9 — CID 71121241

IUPAC2-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethoxy]ethyl N-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethyl]carbamate
SMILESCOCCNC(=O)COCCNC(=O)OCCOCCNC(=O)CCCCCN1C(=O)CC(C)C1=O
InChIInChI=1S/C23H40N4O9/c1-18-16-21(30)27(22(18)31)10-5-3-4-6-19(28)24-8-12-34-14-15-36-23(32)26-9-13-35-17-20(29)25-7-11-33-2/h18H,3-17H2,1-2H3,(H,24,28)(H,25,29)(H,26,32)
InChIKeyFPSCBPHRBQCNPY-UHFFFAOYSA-N
MW516.59 g/mol
LogP-0.42
Rot. Bonds20

About 2-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethoxy]ethyl N-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethyl]carbamate

2-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethoxy]ethyl N-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethyl]carbamate (PubChem CID 71121241) has the molecular formula C23H40N4O9 and a molecular weight of 516.59 g/mol. Its IUPAC name is 2-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethoxy]ethyl N-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethyl]carbamate.

Molecular Properties

Compound Name2-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethoxy]ethyl N-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethyl]carbamate
PubChem CID71121241
Molecular FormulaC23H40N4O9
Molecular Weight516.59 g/mol
Exact Mass516.28
IUPAC Name2-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethoxy]ethyl N-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethyl]carbamate
SMILESCOCCNC(=O)COCCNC(=O)OCCOCCNC(=O)CCCCCN1C(=O)CC(C)C1=O
InChIInChI=1S/C23H40N4O9/c1-18-16-21(30)27(22(18)31)10-5-3-4-6-19(28)24-8-12-34-14-15-36-23(32)26-9-13-35-17-20(29)25-7-11-33-2/h18H,3-17H2,1-2H3,(H,24,28)(H,25,29)(H,26,32)
InChIKeyFPSCBPHRBQCNPY-UHFFFAOYSA-N
XLogP-0.42
TPSA161.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethoxy]ethyl N-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethyl]carbamate?
The IUPAC name of 2-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethoxy]ethyl N-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethyl]carbamate (CID 71121241) is 2-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethoxy]ethyl N-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethyl]carbamate.
What is the SMILES notation for 2-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethoxy]ethyl N-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethyl]carbamate?
The canonical SMILES for 2-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethoxy]ethyl N-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethyl]carbamate is COCCNC(=O)COCCNC(=O)OCCOCCNC(=O)CCCCCN1C(=O)CC(C)C1=O.
What is the InChIKey of 2-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethoxy]ethyl N-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethyl]carbamate?
The InChIKey is FPSCBPHRBQCNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O9/c1-18-16-21(30)27(22(18)31)10-5-3-4-6-19(28)24-8-12-34-14-15-36-23(32)26-9-13-35-17-20(29)25-7-11-33-2/h18H,3-17H2,1-2H3,(H,24,28)(H,25,29)(H,26,32).
What are the key properties of 2-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethoxy]ethyl N-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethyl]carbamate?
2-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethoxy]ethyl N-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethyl]carbamate has a molecular weight of 516.59 g/mol, XLogP of -0.42, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethoxy]ethyl N-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethyl]carbamate is sourced from PubChem (CID 71121241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).