4-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]amino]-4-oxobutanoic acid

C16H19N5O7 — CID 162720758

IUPAC4-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(NCCN1C(=O)C=CC1=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C16H19N5O7/c22-11-1-2-12(23)19(11)9-7-17-21(15(26)5-6-16(27)28)18-8-10-20-13(24)3-4-14(20)25/h1-4,17-18H,5-10H2,(H,27,28)
InChIKeyLJZRIFQFQZPEKJ-UHFFFAOYSA-N
MW393.36 g/mol
LogP-2.46
Rot. Bonds11

About 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]amino]-4-oxobutanoic acid

4-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]amino]-4-oxobutanoic acid (PubChem CID 162720758) has the molecular formula C16H19N5O7 and a molecular weight of 393.36 g/mol. Its IUPAC name is 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]amino]-4-oxobutanoic acid
PubChem CID162720758
Molecular FormulaC16H19N5O7
Molecular Weight393.36 g/mol
Exact Mass393.13
IUPAC Name4-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(NCCN1C(=O)C=CC1=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C16H19N5O7/c22-11-1-2-12(23)19(11)9-7-17-21(15(26)5-6-16(27)28)18-8-10-20-13(24)3-4-14(20)25/h1-4,17-18H,5-10H2,(H,27,28)
InChIKeyLJZRIFQFQZPEKJ-UHFFFAOYSA-N
XLogP-2.46
TPSA156.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 5-2.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]amino]-4-oxobutanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-[3-Aminopropanoyl-[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]amino]-4-oxobutanoic acid
CID 130269261
4-[2-(2,5-Dioxopyrrol-1-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid
CID 134298277
1-(Dimethylamino)pyrrole-2,5-dione;4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid
CID 160606472
4-[2-[2-(3-Carboxypropylamino)ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethylamino]-4-oxobutanoic acid
CID 169053992

Frequently Asked Questions

What is the IUPAC name of 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]amino]-4-oxobutanoic acid (CID 162720758) is 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N(NCCN1C(=O)C=CC1=O)NCCN1C(=O)C=CC1=O.
What is the InChIKey of 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]amino]-4-oxobutanoic acid?
The InChIKey is LJZRIFQFQZPEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O7/c22-11-1-2-12(23)19(11)9-7-17-21(15(26)5-6-16(27)28)18-8-10-20-13(24)3-4-14(20)25/h1-4,17-18H,5-10H2,(H,27,28).
What are the key properties of 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]amino]-4-oxobutanoic acid?
4-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]amino]-4-oxobutanoic acid has a molecular weight of 393.36 g/mol, XLogP of -2.46, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]amino]-4-oxobutanoic acid is sourced from PubChem (CID 162720758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).