N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-[4-[[(2E)-2-methoxyiminoethyl]amino]-2,2-dimethyl-4-oxobutoxy]-3,3-dimethylbutanamide

C21H34N4O6 — CID 176670536

IUPACN-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-[4-[[(2E)-2-methoxyiminoethyl]amino]-2,2-dimethyl-4-oxobutoxy]-3,3-dimethylbutanamide
SMILESCO/N=C/CNC(=O)CC(C)(C)COCC(C)(C)CC(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C21H34N4O6/c1-20(2,12-16(26)22-8-9-24-30-5)14-31-15-21(3,4)13-17(27)23-10-11-25-18(28)6-7-19(25)29/h6-7,9H,8,10-15H2,1-5H3,(H,22,26)(H,23,27)/b24-9+
InChIKeyMMOSKHMTISUDOX-PGGKNCGUSA-N
MW438.53 g/mol
LogP0.63
Rot. Bonds14

About N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-[4-[[(2E)-2-methoxyiminoethyl]amino]-2,2-dimethyl-4-oxobutoxy]-3,3-dimethylbutanamide

N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-[4-[[(2E)-2-methoxyiminoethyl]amino]-2,2-dimethyl-4-oxobutoxy]-3,3-dimethylbutanamide (PubChem CID 176670536) has the molecular formula C21H34N4O6 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-[4-[[(2E)-2-methoxyiminoethyl]amino]-2,2-dimethyl-4-oxobutoxy]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-[4-[[(2E)-2-methoxyiminoethyl]amino]-2,2-dimethyl-4-oxobutoxy]-3,3-dimethylbutanamide
PubChem CID176670536
Molecular FormulaC21H34N4O6
Molecular Weight438.53 g/mol
Exact Mass438.25
IUPAC NameN-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-[4-[[(2E)-2-methoxyiminoethyl]amino]-2,2-dimethyl-4-oxobutoxy]-3,3-dimethylbutanamide
SMILESCO/N=C/CNC(=O)CC(C)(C)COCC(C)(C)CC(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C21H34N4O6/c1-20(2,12-16(26)22-8-9-24-30-5)14-31-15-21(3,4)13-17(27)23-10-11-25-18(28)6-7-19(25)29/h6-7,9H,8,10-15H2,1-5H3,(H,22,26)(H,23,27)/b24-9+
InChIKeyMMOSKHMTISUDOX-PGGKNCGUSA-N
XLogP0.63
TPSA126.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-[4-[[(2E)-2-methoxyiminoethyl]amino]-2,2-dimethyl-4-oxobutoxy]-3,3-dimethylbutanamide 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-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-N-(2-methoxyethyl)-3,3-dimethylbutanamide
CID 162756453
tert-butyl N-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]carbamate
CID 154932340
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-methyl-5-oxopentan-2-yl]sulfinyl-4-methylpentanamide
CID 159317108
2-[[4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,2-dimethyl-3-oxopropoxy]-3,3-dimethylbutanoyl]amino]-3,3,5,5-tetramethylhept-6-ynamide
CID 176670521
N-(3,3-dimethylbutyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 118446686
2-aminooxy-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]acetamide
CID 53250845
N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 158577719
3-(2,5-dioxopyrrol-1-yl)-N-[3-[3-[3-[3-[3-[[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]propanamide
CID 170280768
1-N,3-N-bis[3-(4-amino-2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzene-1,3-dicarboxamide
CID 167145328
2-(chloroamino)oxy-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]acetamide
CID 88941444
CID 123560915
CID 123560915
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]propanamide
CID 51341049

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-[4-[[(2E)-2-methoxyiminoethyl]amino]-2,2-dimethyl-4-oxobutoxy]-3,3-dimethylbutanamide?
The IUPAC name of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-[4-[[(2E)-2-methoxyiminoethyl]amino]-2,2-dimethyl-4-oxobutoxy]-3,3-dimethylbutanamide (CID 176670536) is N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-[4-[[(2E)-2-methoxyiminoethyl]amino]-2,2-dimethyl-4-oxobutoxy]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-[4-[[(2E)-2-methoxyiminoethyl]amino]-2,2-dimethyl-4-oxobutoxy]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-[4-[[(2E)-2-methoxyiminoethyl]amino]-2,2-dimethyl-4-oxobutoxy]-3,3-dimethylbutanamide is CO/N=C/CNC(=O)CC(C)(C)COCC(C)(C)CC(=O)NCCN1C(=O)C=CC1=O.
What is the InChIKey of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-[4-[[(2E)-2-methoxyiminoethyl]amino]-2,2-dimethyl-4-oxobutoxy]-3,3-dimethylbutanamide?
The InChIKey is MMOSKHMTISUDOX-PGGKNCGUSA-N. The full InChI is InChI=1S/C21H34N4O6/c1-20(2,12-16(26)22-8-9-24-30-5)14-31-15-21(3,4)13-17(27)23-10-11-25-18(28)6-7-19(25)29/h6-7,9H,8,10-15H2,1-5H3,(H,22,26)(H,23,27)/b24-9+.
What are the key properties of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-[4-[[(2E)-2-methoxyiminoethyl]amino]-2,2-dimethyl-4-oxobutoxy]-3,3-dimethylbutanamide?
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-[4-[[(2E)-2-methoxyiminoethyl]amino]-2,2-dimethyl-4-oxobutoxy]-3,3-dimethylbutanamide has a molecular weight of 438.53 g/mol, XLogP of 0.63, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-[4-[[(2E)-2-methoxyiminoethyl]amino]-2,2-dimethyl-4-oxobutoxy]-3,3-dimethylbutanamide is sourced from PubChem (CID 176670536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).