4-(2,5-dioxopyrrol-1-yl)-N-[3-[2-[2-[3-[[2-(methylamino)acetyl]amino]propoxy]ethoxy]ethoxy]propyl]butanamide

C21H36N4O7 — CID 59987318

IUPAC4-(2,5-dioxopyrrol-1-yl)-N-[3-[2-[2-[3-[[2-(methylamino)acetyl]amino]propoxy]ethoxy]ethoxy]propyl]butanamide
SMILESCNCC(=O)NCCCOCCOCCOCCCNC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C21H36N4O7/c1-22-17-19(27)24-9-4-12-31-14-16-32-15-13-30-11-3-8-23-18(26)5-2-10-25-20(28)6-7-21(25)29/h6-7,22H,2-5,8-17H2,1H3,(H,23,26)(H,24,27)
InChIKeyDKTPXKLXDQUKQJ-UHFFFAOYSA-N
MW456.54 g/mol
LogP-1.03
Rot. Bonds20

About 4-(2,5-dioxopyrrol-1-yl)-N-[3-[2-[2-[3-[[2-(methylamino)acetyl]amino]propoxy]ethoxy]ethoxy]propyl]butanamide

4-(2,5-dioxopyrrol-1-yl)-N-[3-[2-[2-[3-[[2-(methylamino)acetyl]amino]propoxy]ethoxy]ethoxy]propyl]butanamide (PubChem CID 59987318) has the molecular formula C21H36N4O7 and a molecular weight of 456.54 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrol-1-yl)-N-[3-[2-[2-[3-[[2-(methylamino)acetyl]amino]propoxy]ethoxy]ethoxy]propyl]butanamide.

Molecular Properties

Compound Name4-(2,5-dioxopyrrol-1-yl)-N-[3-[2-[2-[3-[[2-(methylamino)acetyl]amino]propoxy]ethoxy]ethoxy]propyl]butanamide
PubChem CID59987318
Molecular FormulaC21H36N4O7
Molecular Weight456.54 g/mol
Exact Mass456.26
IUPAC Name4-(2,5-dioxopyrrol-1-yl)-N-[3-[2-[2-[3-[[2-(methylamino)acetyl]amino]propoxy]ethoxy]ethoxy]propyl]butanamide
SMILESCNCC(=O)NCCCOCCOCCOCCCNC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C21H36N4O7/c1-22-17-19(27)24-9-4-12-31-14-16-32-15-13-30-11-3-8-23-18(26)5-2-10-25-20(28)6-7-21(25)29/h6-7,22H,2-5,8-17H2,1H3,(H,23,26)(H,24,27)
InChIKeyDKTPXKLXDQUKQJ-UHFFFAOYSA-N
XLogP-1.03
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 5-1.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-dioxopyrrol-1-yl)-N-[3-[2-[2-[3-[[2-(methylamino)acetyl]amino]propoxy]ethoxy]ethoxy]propyl]butanamide;2,2,2-trifluoroacetic acid
CID 157836718
N',N'-bis[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanediamide
CID 21059338
N',N'-bis[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-hydroperoxyethyl)butanediamide
CID 59002806
N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-2-(3-ethoxypropanoylamino)butanediamide
CID 59335538
(2S)-N-[3-[2-[2-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propoxy]ethoxy]ethoxy]propyl]pyrrolidine-2-carboxamide
CID 59987286
4-(2,5-dioxopyrrol-1-yl)-N-[3-(2-ethoxyethoxy)(1,2,3-13C3)propyl]butanamide
CID 59987295
N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-4-(2,5-dioxopyrrol-1-yl)butanamide
CID 59987317
4-(2,5-dioxopyrrol-1-yl)-N-[3-[2-(2-ethoxyethoxy)ethoxy]propyl]butanamide
CID 59987319
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide
CID 68210930
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
N'-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-hydroperoxyethyl)-N'-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]butanediamide
CID 89222702
4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 89624261

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrol-1-yl)-N-[3-[2-[2-[3-[[2-(methylamino)acetyl]amino]propoxy]ethoxy]ethoxy]propyl]butanamide?
The IUPAC name of 4-(2,5-dioxopyrrol-1-yl)-N-[3-[2-[2-[3-[[2-(methylamino)acetyl]amino]propoxy]ethoxy]ethoxy]propyl]butanamide (CID 59987318) is 4-(2,5-dioxopyrrol-1-yl)-N-[3-[2-[2-[3-[[2-(methylamino)acetyl]amino]propoxy]ethoxy]ethoxy]propyl]butanamide.
What is the SMILES notation for 4-(2,5-dioxopyrrol-1-yl)-N-[3-[2-[2-[3-[[2-(methylamino)acetyl]amino]propoxy]ethoxy]ethoxy]propyl]butanamide?
The canonical SMILES for 4-(2,5-dioxopyrrol-1-yl)-N-[3-[2-[2-[3-[[2-(methylamino)acetyl]amino]propoxy]ethoxy]ethoxy]propyl]butanamide is CNCC(=O)NCCCOCCOCCOCCCNC(=O)CCCN1C(=O)C=CC1=O.
What is the InChIKey of 4-(2,5-dioxopyrrol-1-yl)-N-[3-[2-[2-[3-[[2-(methylamino)acetyl]amino]propoxy]ethoxy]ethoxy]propyl]butanamide?
The InChIKey is DKTPXKLXDQUKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O7/c1-22-17-19(27)24-9-4-12-31-14-16-32-15-13-30-11-3-8-23-18(26)5-2-10-25-20(28)6-7-21(25)29/h6-7,22H,2-5,8-17H2,1H3,(H,23,26)(H,24,27).
What are the key properties of 4-(2,5-dioxopyrrol-1-yl)-N-[3-[2-[2-[3-[[2-(methylamino)acetyl]amino]propoxy]ethoxy]ethoxy]propyl]butanamide?
4-(2,5-dioxopyrrol-1-yl)-N-[3-[2-[2-[3-[[2-(methylamino)acetyl]amino]propoxy]ethoxy]ethoxy]propyl]butanamide has a molecular weight of 456.54 g/mol, XLogP of -1.03, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrol-1-yl)-N-[3-[2-[2-[3-[[2-(methylamino)acetyl]amino]propoxy]ethoxy]ethoxy]propyl]butanamide is sourced from PubChem (CID 59987318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).