1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutanoylamino]hexanoate

C28H30N2O12 — CID 90373596

IUPAC1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutanoylamino]hexanoate
SMILESCC(OC(=O)CCCCCNC(=O)CCCOc1c2occc2cc2ccc(=O)oc12)OC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C28H30N2O12/c1-17(40-28(36)42-30-21(32)9-10-22(30)33)39-23(34)7-3-2-4-13-29-20(31)6-5-14-37-27-25-19(12-15-38-25)16-18-8-11-24(35)41-26(18)27/h8,11-12,15-17H,2-7,9-10,13-14H2,1H3,(H,29,31)
InChIKeyJFLWXQMMKIPBAY-UHFFFAOYSA-N
MW586.55 g/mol
LogP3.48
Rot. Bonds14

About 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutanoylamino]hexanoate

1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutanoylamino]hexanoate (PubChem CID 90373596) has the molecular formula C28H30N2O12 and a molecular weight of 586.55 g/mol. Its IUPAC name is 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutanoylamino]hexanoate.

Molecular Properties

Compound Name1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutanoylamino]hexanoate
PubChem CID90373596
Molecular FormulaC28H30N2O12
Molecular Weight586.55 g/mol
Exact Mass586.18
IUPAC Name1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutanoylamino]hexanoate
SMILESCC(OC(=O)CCCCCNC(=O)CCCOc1c2occc2cc2ccc(=O)oc12)OC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C28H30N2O12/c1-17(40-28(36)42-30-21(32)9-10-22(30)33)39-23(34)7-3-2-4-13-29-20(31)6-5-14-37-27-25-19(12-15-38-25)16-18-8-11-24(35)41-26(18)27/h8,11-12,15-17H,2-7,9-10,13-14H2,1H3,(H,29,31)
InChIKeyJFLWXQMMKIPBAY-UHFFFAOYSA-N
XLogP3.48
TPSA180.89 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.55
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutanoylamino]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutanoylamino]hexanoate?
The IUPAC name of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutanoylamino]hexanoate (CID 90373596) is 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutanoylamino]hexanoate.
What is the SMILES notation for 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutanoylamino]hexanoate?
The canonical SMILES for 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutanoylamino]hexanoate is CC(OC(=O)CCCCCNC(=O)CCCOc1c2occc2cc2ccc(=O)oc12)OC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutanoylamino]hexanoate?
The InChIKey is JFLWXQMMKIPBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O12/c1-17(40-28(36)42-30-21(32)9-10-22(30)33)39-23(34)7-3-2-4-13-29-20(31)6-5-14-37-27-25-19(12-15-38-25)16-18-8-11-24(35)41-26(18)27/h8,11-12,15-17H,2-7,9-10,13-14H2,1H3,(H,29,31).
What are the key properties of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutanoylamino]hexanoate?
1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutanoylamino]hexanoate has a molecular weight of 586.55 g/mol, XLogP of 3.48, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutanoylamino]hexanoate is sourced from PubChem (CID 90373596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).