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

C16H22N4O7 — CID 59481967

IUPACN'-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-N-formyl-2-(propanoylamino)butanediamide
SMILESCCC(=O)NC(CC(=O)NCCOCCN1C(=O)C=CC1=O)C(=O)NC=O
InChIInChI=1S/C16H22N4O7/c1-2-12(22)19-11(16(26)18-10-21)9-13(23)17-5-7-27-8-6-20-14(24)3-4-15(20)25/h3-4,10-11H,2,5-9H2,1H3,(H,17,23)(H,19,22)(H,18,21,26)
InChIKeyZFVMKAKEMMERNO-UHFFFAOYSA-N
MW382.37 g/mol
LogP-2.40
Rot. Bonds12

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

N'-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-N-formyl-2-(propanoylamino)butanediamide (PubChem CID 59481967) has the molecular formula C16H22N4O7 and a molecular weight of 382.37 g/mol. Its IUPAC name is N'-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-N-formyl-2-(propanoylamino)butanediamide.

Molecular Properties

Compound NameN'-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-N-formyl-2-(propanoylamino)butanediamide
PubChem CID59481967
Molecular FormulaC16H22N4O7
Molecular Weight382.37 g/mol
Exact Mass382.15
IUPAC NameN'-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-N-formyl-2-(propanoylamino)butanediamide
SMILESCCC(=O)NC(CC(=O)NCCOCCN1C(=O)C=CC1=O)C(=O)NC=O
InChIInChI=1S/C16H22N4O7/c1-2-12(22)19-11(16(26)18-10-21)9-13(23)17-5-7-27-8-6-20-14(24)3-4-15(20)25/h3-4,10-11H,2,5-9H2,1H3,(H,17,23)(H,19,22)(H,18,21,26)
InChIKeyZFVMKAKEMMERNO-UHFFFAOYSA-N
XLogP-2.40
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 5-2.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

Analyze N'-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-N-formyl-2-(propanoylamino)butanediamide 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

N',N'-bis[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanediamide
CID 21059338
N'-[2-[2-[[4-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethyl]-N-methylbutanediamide
CID 58732260
N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-2-(3-ethoxypropanoylamino)butanediamide
CID 59335538
N'-[3-(2,5-dioxopyrrol-1-yl)propyl]-N-formyl-2-(propanoylamino)butanediamide
CID 59481930
N,N'-bis[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-1-formamido-1,4-dioxobutan-2-yl]pentanediamide
CID 59481943
N,N'-bis[1-acetamido-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]pentanediamide
CID 59481963
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
3-acetamido-4-(2,5-dioxopyrrol-1-yl)-N-[2-(2,5-dioxopyrrol-1-yl)oxyethyl]butanamide
CID 60055830
3-acetamido-2,4-bis(2,5-dioxopyrrol-1-yl)-N-(2-hydroxyethyl)butanamide
CID 60055831
2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide
CID 67459428
N'-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N'-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanediamide
CID 71096565

Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-N-formyl-2-(propanoylamino)butanediamide?
The IUPAC name of N'-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-N-formyl-2-(propanoylamino)butanediamide (CID 59481967) is N'-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-N-formyl-2-(propanoylamino)butanediamide.
What is the SMILES notation for N'-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-N-formyl-2-(propanoylamino)butanediamide?
The canonical SMILES for N'-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-N-formyl-2-(propanoylamino)butanediamide is CCC(=O)NC(CC(=O)NCCOCCN1C(=O)C=CC1=O)C(=O)NC=O.
What is the InChIKey of N'-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-N-formyl-2-(propanoylamino)butanediamide?
The InChIKey is ZFVMKAKEMMERNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O7/c1-2-12(22)19-11(16(26)18-10-21)9-13(23)17-5-7-27-8-6-20-14(24)3-4-15(20)25/h3-4,10-11H,2,5-9H2,1H3,(H,17,23)(H,19,22)(H,18,21,26).
What are the key properties of N'-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-N-formyl-2-(propanoylamino)butanediamide?
N'-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-N-formyl-2-(propanoylamino)butanediamide has a molecular weight of 382.37 g/mol, XLogP of -2.40, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-N-formyl-2-(propanoylamino)butanediamide is sourced from PubChem (CID 59481967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).