2-[3,5-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 6-(2-oxopyrrolidin-1-yl)hexanoate

C39H52N6O14 — CID 123671360

IUPAC2-[3,5-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 6-(2-oxopyrrolidin-1-yl)hexanoate
SMILESO=C(CCCCCN1CCCC1=O)OCCn1c(=O)n(CCOC(=O)CCCCCN2C(=O)C=CC2=O)c(=O)n(CCOC(=O)CCCCCN2C(=O)C=CC2=O)c1=O
InChIInChI=1S/C39H52N6O14/c46-29-11-10-20-40(29)19-7-1-4-12-34(51)57-26-23-43-37(54)44(24-27-58-35(52)13-5-2-8-21-41-30(47)15-16-31(41)48)39(56)45(38(43)55)25-28-59-36(53)14-6-3-9-22-42-32(49)17-18-33(42)50/h15-18H,1-14,19-28H2
InChIKeySQFAMNJKYJUVNC-UHFFFAOYSA-N
MW828.87 g/mol
LogP-0.05
Rot. Bonds27

About 2-[3,5-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 6-(2-oxopyrrolidin-1-yl)hexanoate

2-[3,5-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 6-(2-oxopyrrolidin-1-yl)hexanoate (PubChem CID 123671360) has the molecular formula C39H52N6O14 and a molecular weight of 828.87 g/mol. Its IUPAC name is 2-[3,5-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 6-(2-oxopyrrolidin-1-yl)hexanoate.

Molecular Properties

Compound Name2-[3,5-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 6-(2-oxopyrrolidin-1-yl)hexanoate
PubChem CID123671360
Molecular FormulaC39H52N6O14
Molecular Weight828.87 g/mol
Exact Mass828.35
IUPAC Name2-[3,5-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 6-(2-oxopyrrolidin-1-yl)hexanoate
SMILESO=C(CCCCCN1CCCC1=O)OCCn1c(=O)n(CCOC(=O)CCCCCN2C(=O)C=CC2=O)c(=O)n(CCOC(=O)CCCCCN2C(=O)C=CC2=O)c1=O
InChIInChI=1S/C39H52N6O14/c46-29-11-10-20-40(29)19-7-1-4-12-34(51)57-26-23-43-37(54)44(24-27-58-35(52)13-5-2-8-21-41-30(47)15-16-31(41)48)39(56)45(38(43)55)25-28-59-36(53)14-6-3-9-22-42-32(49)17-18-33(42)50/h15-18H,1-14,19-28H2
InChIKeySQFAMNJKYJUVNC-UHFFFAOYSA-N
XLogP-0.05
TPSA239.97 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.87
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[3,5-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 6-(2-oxopyrrolidin-1-yl)hexanoate?
The IUPAC name of 2-[3,5-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 6-(2-oxopyrrolidin-1-yl)hexanoate (CID 123671360) is 2-[3,5-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 6-(2-oxopyrrolidin-1-yl)hexanoate.
What is the SMILES notation for 2-[3,5-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 6-(2-oxopyrrolidin-1-yl)hexanoate?
The canonical SMILES for 2-[3,5-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 6-(2-oxopyrrolidin-1-yl)hexanoate is O=C(CCCCCN1CCCC1=O)OCCn1c(=O)n(CCOC(=O)CCCCCN2C(=O)C=CC2=O)c(=O)n(CCOC(=O)CCCCCN2C(=O)C=CC2=O)c1=O.
What is the InChIKey of 2-[3,5-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 6-(2-oxopyrrolidin-1-yl)hexanoate?
The InChIKey is SQFAMNJKYJUVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N6O14/c46-29-11-10-20-40(29)19-7-1-4-12-34(51)57-26-23-43-37(54)44(24-27-58-35(52)13-5-2-8-21-41-30(47)15-16-31(41)48)39(56)45(38(43)55)25-28-59-36(53)14-6-3-9-22-42-32(49)17-18-33(42)50/h15-18H,1-14,19-28H2.
What are the key properties of 2-[3,5-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 6-(2-oxopyrrolidin-1-yl)hexanoate?
2-[3,5-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 6-(2-oxopyrrolidin-1-yl)hexanoate has a molecular weight of 828.87 g/mol, XLogP of -0.05, 27 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 6-(2-oxopyrrolidin-1-yl)hexanoate is sourced from PubChem (CID 123671360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).