3,6-bis[4-[(2,5-dioxopyrrol-1-yl)amino]butyl]piperazine-2,5-dione

C20H26N6O6 — CID 140664694

IUPAC3,6-bis[4-[(2,5-dioxopyrrol-1-yl)amino]butyl]piperazine-2,5-dione
SMILESO=C1NC(CCCCNN2C(=O)C=CC2=O)C(=O)NC1CCCCNN1C(=O)C=CC1=O
InChIInChI=1S/C20H26N6O6/c27-15-7-8-16(28)25(15)21-11-3-1-5-13-19(31)24-14(20(32)23-13)6-2-4-12-22-26-17(29)9-10-18(26)30/h7-10,13-14,21-22H,1-6,11-12H2,(H,23,32)(H,24,31)
InChIKeyMNDUYGOQWYFESA-UHFFFAOYSA-N
MW446.46 g/mol
LogP-1.83
Rot. Bonds12

About 3,6-bis[4-[(2,5-dioxopyrrol-1-yl)amino]butyl]piperazine-2,5-dione

3,6-bis[4-[(2,5-dioxopyrrol-1-yl)amino]butyl]piperazine-2,5-dione (PubChem CID 140664694) has the molecular formula C20H26N6O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is 3,6-bis[4-[(2,5-dioxopyrrol-1-yl)amino]butyl]piperazine-2,5-dione.

Molecular Properties

Compound Name3,6-bis[4-[(2,5-dioxopyrrol-1-yl)amino]butyl]piperazine-2,5-dione
PubChem CID140664694
Molecular FormulaC20H26N6O6
Molecular Weight446.46 g/mol
Exact Mass446.19
IUPAC Name3,6-bis[4-[(2,5-dioxopyrrol-1-yl)amino]butyl]piperazine-2,5-dione
SMILESO=C1NC(CCCCNN2C(=O)C=CC2=O)C(=O)NC1CCCCNN1C(=O)C=CC1=O
InChIInChI=1S/C20H26N6O6/c27-15-7-8-16(28)25(15)21-11-3-1-5-13-19(31)24-14(20(32)23-13)6-2-4-12-22-26-17(29)9-10-18(26)30/h7-10,13-14,21-22H,1-6,11-12H2,(H,23,32)(H,24,31)
InChIKeyMNDUYGOQWYFESA-UHFFFAOYSA-N
XLogP-1.83
TPSA157.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 5-1.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,6-bis[4-[(2,5-dioxopyrrol-1-yl)amino]butyl]piperazine-2,5-dione with MolForge

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Related Compounds

N-[(2S)-1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-1-oxobutan-2-yl]acetamide
CID 71294542
N'-[(2S)-2-aminobutanoyl]-6-(2,5-dioxopyrrol-1-yl)hexanehydrazide
CID 71294768
(2S)-6-amino-N-[(2S)-6-amino-1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-oxohexan-2-yl]-2-[[(2S)-6-amino-2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]hexanoyl]amino]hexanamide
CID 90059791
(2S)-2,6-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanamide
CID 117633587
1-[4-[5-[4-(2,5-Dioxopyrrol-1-yl)butyl]-6-oxopiperazin-2-yl]butyl]pyrrole-2,5-dione
CID 141399564
(2R)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperidine-2-carboxamide
CID 142798185
3,6-Bis[1-[(2,5-dioxopyrrol-1-yl)amino]butyl]piperazine-2,5-dione
CID 145824787
3,6-Bis[4-(2,5-dioxopyrrol-1-yl)butyl]piperazine-2,5-dione
CID 145824788
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-[2-[2-(3,6-dioxo-1H-pyridazin-2-yl)pentanoylamino]ethyl]pentanamide
CID 4254899
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(6-oxopiperidin-3-yl)acetamide
CID 63554067
N-(2,6-dioxopiperidin-3-yl)-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide
CID 65954066
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2-oxoazepan-3-yl)acetamide
CID 154773743

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[4-[(2,5-dioxopyrrol-1-yl)amino]butyl]piperazine-2,5-dione?
The IUPAC name of 3,6-bis[4-[(2,5-dioxopyrrol-1-yl)amino]butyl]piperazine-2,5-dione (CID 140664694) is 3,6-bis[4-[(2,5-dioxopyrrol-1-yl)amino]butyl]piperazine-2,5-dione.
What is the SMILES notation for 3,6-bis[4-[(2,5-dioxopyrrol-1-yl)amino]butyl]piperazine-2,5-dione?
The canonical SMILES for 3,6-bis[4-[(2,5-dioxopyrrol-1-yl)amino]butyl]piperazine-2,5-dione is O=C1NC(CCCCNN2C(=O)C=CC2=O)C(=O)NC1CCCCNN1C(=O)C=CC1=O.
What is the InChIKey of 3,6-bis[4-[(2,5-dioxopyrrol-1-yl)amino]butyl]piperazine-2,5-dione?
The InChIKey is MNDUYGOQWYFESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O6/c27-15-7-8-16(28)25(15)21-11-3-1-5-13-19(31)24-14(20(32)23-13)6-2-4-12-22-26-17(29)9-10-18(26)30/h7-10,13-14,21-22H,1-6,11-12H2,(H,23,32)(H,24,31).
What are the key properties of 3,6-bis[4-[(2,5-dioxopyrrol-1-yl)amino]butyl]piperazine-2,5-dione?
3,6-bis[4-[(2,5-dioxopyrrol-1-yl)amino]butyl]piperazine-2,5-dione has a molecular weight of 446.46 g/mol, XLogP of -1.83, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[4-[(2,5-dioxopyrrol-1-yl)amino]butyl]piperazine-2,5-dione is sourced from PubChem (CID 140664694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).