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

C16H25N3O4 — CID 70965533

IUPAC6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-propylhexanamide
SMILESCCCC(CCCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O
InChIInChI=1S/C16H25N3O4/c1-2-5-12(16(17)23)6-3-4-10-18-13(20)9-11-19-14(21)7-8-15(19)22/h7-8,12H,2-6,9-11H2,1H3,(H2,17,23)(H,18,20)
InChIKeyXCGRGCTWYIHZIP-UHFFFAOYSA-N
MW323.39 g/mol
LogP0.49
Rot. Bonds11

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

6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-propylhexanamide (PubChem CID 70965533) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-propylhexanamide.

Molecular Properties

Compound Name6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-propylhexanamide
PubChem CID70965533
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-propylhexanamide
SMILESCCCC(CCCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O
InChIInChI=1S/C16H25N3O4/c1-2-5-12(16(17)23)6-3-4-10-18-13(20)9-11-19-14(21)7-8-15(19)22/h7-8,12H,2-6,9-11H2,1H3,(H2,17,23)(H,18,20)
InChIKeyXCGRGCTWYIHZIP-UHFFFAOYSA-N
XLogP0.49
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-(2,5-dioxopyrrol-1-yl)-N-[5-(ethylamino)-6-oxoheptyl]propanamide
CID 21299485
3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxoheptyl]propanamide
CID 58587501
acetamide;3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-methyl-6-oxohexyl]propanamide
CID 91395797
2-acetamido-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2-acetamido-3-sulfanylpropanamide
CID 162166379
3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide;6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide
CID 90738060
4-(2,5-dioxopyrrol-1-yl)-N-hexylbutanamide
CID 90175962
2-amino-6-(2,5-dioxopyrrol-1-yl)-N-[5-(hexylamino)-5-oxopentyl]hexanamide;ethane
CID 142928631
ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 58841250
6-(2,5-dioxopyrrol-1-yl)-N-(5-methylheptyl)hexanamide
CID 145076872
6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-(methylamino)hexanamide
CID 20710719
3-(2,5-dioxopyrrol-1-yl)-N-[3-(trihydroxy-λ4-sulfanyl)propyl]propanamide
CID 163893072
N-[2-[2-(5,5-diaminopentylamino)-2-oxoethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 58932741

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-propylhexanamide?
The IUPAC name of 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-propylhexanamide (CID 70965533) is 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-propylhexanamide.
What is the SMILES notation for 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-propylhexanamide?
The canonical SMILES for 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-propylhexanamide is CCCC(CCCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O.
What is the InChIKey of 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-propylhexanamide?
The InChIKey is XCGRGCTWYIHZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-2-5-12(16(17)23)6-3-4-10-18-13(20)9-11-19-14(21)7-8-15(19)22/h7-8,12H,2-6,9-11H2,1H3,(H2,17,23)(H,18,20).
What are the key properties of 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-propylhexanamide?
6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-propylhexanamide has a molecular weight of 323.39 g/mol, XLogP of 0.49, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-propylhexanamide is sourced from PubChem (CID 70965533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).