3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)-N-[2-[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethylamino]ethyl]propanamide

C20H27N5O6 — CID 59281653

IUPAC3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)-N-[2-[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethylamino]ethyl]propanamide
SMILESC=C1CC(=O)N(CCC(=O)NCCNCCNC(=O)CCN2C(=O)CC(=C)C2=O)C1=O
InChIInChI=1S/C20H27N5O6/c1-13-11-17(28)24(19(13)30)9-3-15(26)22-7-5-21-6-8-23-16(27)4-10-25-18(29)12-14(2)20(25)31/h21H,1-12H2,(H,22,26)(H,23,27)
InChIKeyJVEZYZJWZGWJHD-UHFFFAOYSA-N
MW433.47 g/mol
LogP-1.78
Rot. Bonds12

About 3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)-N-[2-[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethylamino]ethyl]propanamide

3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)-N-[2-[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethylamino]ethyl]propanamide (PubChem CID 59281653) has the molecular formula C20H27N5O6 and a molecular weight of 433.47 g/mol. Its IUPAC name is 3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)-N-[2-[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethylamino]ethyl]propanamide.

Molecular Properties

Compound Name3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)-N-[2-[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethylamino]ethyl]propanamide
PubChem CID59281653
Molecular FormulaC20H27N5O6
Molecular Weight433.47 g/mol
Exact Mass433.20
IUPAC Name3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)-N-[2-[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethylamino]ethyl]propanamide
SMILESC=C1CC(=O)N(CCC(=O)NCCNCCNC(=O)CCN2C(=O)CC(=C)C2=O)C1=O
InChIInChI=1S/C20H27N5O6/c1-13-11-17(28)24(19(13)30)9-3-15(26)22-7-5-21-6-8-23-16(27)4-10-25-18(29)12-14(2)20(25)31/h21H,1-12H2,(H,22,26)(H,23,27)
InChIKeyJVEZYZJWZGWJHD-UHFFFAOYSA-N
XLogP-1.78
TPSA144.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 5-1.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)-N-[2-[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethylamino]ethyl]propanamide?
The IUPAC name of 3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)-N-[2-[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethylamino]ethyl]propanamide (CID 59281653) is 3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)-N-[2-[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethylamino]ethyl]propanamide.
What is the SMILES notation for 3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)-N-[2-[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethylamino]ethyl]propanamide?
The canonical SMILES for 3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)-N-[2-[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethylamino]ethyl]propanamide is C=C1CC(=O)N(CCC(=O)NCCNCCNC(=O)CCN2C(=O)CC(=C)C2=O)C1=O.
What is the InChIKey of 3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)-N-[2-[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethylamino]ethyl]propanamide?
The InChIKey is JVEZYZJWZGWJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O6/c1-13-11-17(28)24(19(13)30)9-3-15(26)22-7-5-21-6-8-23-16(27)4-10-25-18(29)12-14(2)20(25)31/h21H,1-12H2,(H,22,26)(H,23,27).
What are the key properties of 3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)-N-[2-[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethylamino]ethyl]propanamide?
3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)-N-[2-[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethylamino]ethyl]propanamide has a molecular weight of 433.47 g/mol, XLogP of -1.78, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)-N-[2-[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethylamino]ethyl]propanamide is sourced from PubChem (CID 59281653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).