(diacetylamino) 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate

C17H23N3O7 — CID 143747948

IUPAC(diacetylamino) 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate
SMILESCC(=O)N(OC(=O)CCCCCNC(=O)CCN1C(=O)C=CC1=O)C(C)=O
InChIInChI=1S/C17H23N3O7/c1-12(21)20(13(2)22)27-17(26)6-4-3-5-10-18-14(23)9-11-19-15(24)7-8-16(19)25/h7-8H,3-6,9-11H2,1-2H3,(H,18,23)
InChIKeyUAORRHFPOROFSA-UHFFFAOYSA-N
MW381.39 g/mol
LogP-0.17
Rot. Bonds9

About (diacetylamino) 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate

(diacetylamino) 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate (PubChem CID 143747948) has the molecular formula C17H23N3O7 and a molecular weight of 381.39 g/mol. Its IUPAC name is (diacetylamino) 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate.

Molecular Properties

Compound Name(diacetylamino) 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate
PubChem CID143747948
Molecular FormulaC17H23N3O7
Molecular Weight381.39 g/mol
Exact Mass381.15
IUPAC Name(diacetylamino) 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate
SMILESCC(=O)N(OC(=O)CCCCCNC(=O)CCN1C(=O)C=CC1=O)C(C)=O
InChIInChI=1S/C17H23N3O7/c1-12(21)20(13(2)22)27-17(26)6-4-3-5-10-18-14(23)9-11-19-15(24)7-8-16(19)25/h7-8H,3-6,9-11H2,1-2H3,(H,18,23)
InChIKeyUAORRHFPOROFSA-UHFFFAOYSA-N
XLogP-0.17
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dioxopyrrol-1-yl)-N-(4-methoxybutyl)propanamide;methane
CID 158981138
6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-ethylhexanamide
CID 18724284
6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-methylhexanamide
CID 20719178
3-(2,5-dioxopyrrol-1-yl)-N-[3-(trihydroxy-λ4-sulfanyl)propyl]propanamide
CID 163893072
4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoic acid
CID 146519750
4-(2,5-dioxopyrrol-1-yl)-N-hexylbutanamide
CID 90175962
3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxoheptyl]propanamide
CID 58587501
3-(2,5-dioxopyrrol-1-yl)-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propyl]propanamide
CID 170280660
3-(2,5-dioxopyrrol-1-yl)-N-[3-(2-methoxyethoxy)propyl]propanamide;methane
CID 172871711
3-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-pentylpropanamide
CID 121327567
[[2-[[2-[[2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methyl acetate
CID 174291535
3-(2,5-dioxopyrrol-1-yl)-N-[5-(ethylamino)-6-oxoheptyl]propanamide
CID 21299485

Frequently Asked Questions

What is the IUPAC name of (diacetylamino) 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate?
The IUPAC name of (diacetylamino) 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate (CID 143747948) is (diacetylamino) 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate.
What is the SMILES notation for (diacetylamino) 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate?
The canonical SMILES for (diacetylamino) 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate is CC(=O)N(OC(=O)CCCCCNC(=O)CCN1C(=O)C=CC1=O)C(C)=O.
What is the InChIKey of (diacetylamino) 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate?
The InChIKey is UAORRHFPOROFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O7/c1-12(21)20(13(2)22)27-17(26)6-4-3-5-10-18-14(23)9-11-19-15(24)7-8-16(19)25/h7-8H,3-6,9-11H2,1-2H3,(H,18,23).
What are the key properties of (diacetylamino) 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate?
(diacetylamino) 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate has a molecular weight of 381.39 g/mol, XLogP of -0.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (diacetylamino) 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate is sourced from PubChem (CID 143747948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).