6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-methylhexanamide

C20H32N4O7 — CID 23526543

IUPAC6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-methylhexanamide
SMILESCC(CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O
InChIInChI=1S/C20H32N4O7/c1-15(20(21)29)4-2-3-8-22-17(26)14-31-13-12-30-11-9-23-16(25)7-10-24-18(27)5-6-19(24)28/h5-6,15H,2-4,7-14H2,1H3,(H2,21,29)(H,22,26)(H,23,25)
InChIKeyJPVVQMPFWJBKHP-UHFFFAOYSA-N
MW440.50 g/mol
LogP-1.14
Rot. Bonds17

About 6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-methylhexanamide

6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-methylhexanamide (PubChem CID 23526543) has the molecular formula C20H32N4O7 and a molecular weight of 440.50 g/mol. Its IUPAC name is 6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-methylhexanamide.

Molecular Properties

Compound Name6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-methylhexanamide
PubChem CID23526543
Molecular FormulaC20H32N4O7
Molecular Weight440.50 g/mol
Exact Mass440.23
IUPAC Name6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-methylhexanamide
SMILESCC(CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O
InChIInChI=1S/C20H32N4O7/c1-15(20(21)29)4-2-3-8-22-17(26)14-31-13-12-30-11-9-23-16(25)7-10-24-18(27)5-6-19(24)28/h5-6,15H,2-4,7-14H2,1H3,(H2,21,29)(H,22,26)(H,23,25)
InChIKeyJPVVQMPFWJBKHP-UHFFFAOYSA-N
XLogP-1.14
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-methylhexanamide?
The IUPAC name of 6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-methylhexanamide (CID 23526543) is 6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-methylhexanamide.
What is the SMILES notation for 6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-methylhexanamide?
The canonical SMILES for 6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-methylhexanamide is CC(CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O.
What is the InChIKey of 6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-methylhexanamide?
The InChIKey is JPVVQMPFWJBKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O7/c1-15(20(21)29)4-2-3-8-22-17(26)14-31-13-12-30-11-9-23-16(25)7-10-24-18(27)5-6-19(24)28/h5-6,15H,2-4,7-14H2,1H3,(H2,21,29)(H,22,26)(H,23,25).
What are the key properties of 6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-methylhexanamide?
6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-methylhexanamide has a molecular weight of 440.50 g/mol, XLogP of -1.14, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-methylhexanamide is sourced from PubChem (CID 23526543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).