N'-[3-(2,5-dioxopyrrol-1-yl)propyl]-N-formyl-2-(propanoylamino)butanediamide

C15H20N4O6 — CID 59481930

IUPACN'-[3-(2,5-dioxopyrrol-1-yl)propyl]-N-formyl-2-(propanoylamino)butanediamide
SMILESCCC(=O)NC(CC(=O)NCCCN1C(=O)C=CC1=O)C(=O)NC=O
InChIInChI=1S/C15H20N4O6/c1-2-11(21)18-10(15(25)17-9-20)8-12(22)16-6-3-7-19-13(23)4-5-14(19)24/h4-5,9-10H,2-3,6-8H2,1H3,(H,16,22)(H,18,21)(H,17,20,25)
InChIKeyOSUPCKFGPBMRAY-UHFFFAOYSA-N
MW352.35 g/mol
LogP-2.02
Rot. Bonds10

About N'-[3-(2,5-dioxopyrrol-1-yl)propyl]-N-formyl-2-(propanoylamino)butanediamide

N'-[3-(2,5-dioxopyrrol-1-yl)propyl]-N-formyl-2-(propanoylamino)butanediamide (PubChem CID 59481930) has the molecular formula C15H20N4O6 and a molecular weight of 352.35 g/mol. Its IUPAC name is N'-[3-(2,5-dioxopyrrol-1-yl)propyl]-N-formyl-2-(propanoylamino)butanediamide.

Molecular Properties

Compound NameN'-[3-(2,5-dioxopyrrol-1-yl)propyl]-N-formyl-2-(propanoylamino)butanediamide
PubChem CID59481930
Molecular FormulaC15H20N4O6
Molecular Weight352.35 g/mol
Exact Mass352.14
IUPAC NameN'-[3-(2,5-dioxopyrrol-1-yl)propyl]-N-formyl-2-(propanoylamino)butanediamide
SMILESCCC(=O)NC(CC(=O)NCCCN1C(=O)C=CC1=O)C(=O)NC=O
InChIInChI=1S/C15H20N4O6/c1-2-11(21)18-10(15(25)17-9-20)8-12(22)16-6-3-7-19-13(23)4-5-14(19)24/h4-5,9-10H,2-3,6-8H2,1H3,(H,16,22)(H,18,21)(H,17,20,25)
InChIKeyOSUPCKFGPBMRAY-UHFFFAOYSA-N
XLogP-2.02
TPSA141.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 5-2.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(2,5-Dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide
CID 21299504
1-(2,5-Dioxopyrrolidin-3-yl)pyrrole-2,5-dione
CID 22168450
1-[(3S)-2,5-dioxopyrrolidin-3-yl]-1-hexylpyrrol-1-ium-2,5-dione
CID 54441207
(2S)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide
CID 58680633
(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-methylpent-4-ynamide
CID 59248174
N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-2-(3-ethoxypropanoylamino)butanediamide
CID 59335538
6-(2,5-dioxopyrrol-1-yl)-N-formyl-2-(propanoylamino)hexanamide
CID 59481909
N,N'-bis[4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1-formamido-1,4-dioxobutan-2-yl]pentanediamide
CID 59481957
N'-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-N-formyl-2-(propanoylamino)butanediamide
CID 59481967
N-acetyl-N'-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-2-(propanoylamino)butanediamide
CID 59481975
N-acetyl-N'-[3-(2,5-dioxopyrrol-1-yl)propyl]-2-(propanoylamino)butanediamide
CID 59481976
2,3-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide
CID 59552719

Frequently Asked Questions

What is the IUPAC name of N'-[3-(2,5-dioxopyrrol-1-yl)propyl]-N-formyl-2-(propanoylamino)butanediamide?
The IUPAC name of N'-[3-(2,5-dioxopyrrol-1-yl)propyl]-N-formyl-2-(propanoylamino)butanediamide (CID 59481930) is N'-[3-(2,5-dioxopyrrol-1-yl)propyl]-N-formyl-2-(propanoylamino)butanediamide.
What is the SMILES notation for N'-[3-(2,5-dioxopyrrol-1-yl)propyl]-N-formyl-2-(propanoylamino)butanediamide?
The canonical SMILES for N'-[3-(2,5-dioxopyrrol-1-yl)propyl]-N-formyl-2-(propanoylamino)butanediamide is CCC(=O)NC(CC(=O)NCCCN1C(=O)C=CC1=O)C(=O)NC=O.
What is the InChIKey of N'-[3-(2,5-dioxopyrrol-1-yl)propyl]-N-formyl-2-(propanoylamino)butanediamide?
The InChIKey is OSUPCKFGPBMRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O6/c1-2-11(21)18-10(15(25)17-9-20)8-12(22)16-6-3-7-19-13(23)4-5-14(19)24/h4-5,9-10H,2-3,6-8H2,1H3,(H,16,22)(H,18,21)(H,17,20,25).
What are the key properties of N'-[3-(2,5-dioxopyrrol-1-yl)propyl]-N-formyl-2-(propanoylamino)butanediamide?
N'-[3-(2,5-dioxopyrrol-1-yl)propyl]-N-formyl-2-(propanoylamino)butanediamide has a molecular weight of 352.35 g/mol, XLogP of -2.02, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(2,5-dioxopyrrol-1-yl)propyl]-N-formyl-2-(propanoylamino)butanediamide is sourced from PubChem (CID 59481930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).