6-(2,5-dioxopyrrol-1-yl)-N-[6-[(3S)-3-methylpyrrolidin-1-yl]-6-oxohexyl]hexanamide

C21H33N3O4 — CID 121327411

IUPAC6-(2,5-dioxopyrrol-1-yl)-N-[6-[(3S)-3-methylpyrrolidin-1-yl]-6-oxohexyl]hexanamide
SMILESC[C@H]1CCN(C(=O)CCCCCNC(=O)CCCCCN2C(=O)C=CC2=O)C1
InChIInChI=1S/C21H33N3O4/c1-17-12-15-23(16-17)19(26)9-5-2-6-13-22-18(25)8-4-3-7-14-24-20(27)10-11-21(24)28/h10-11,17H,2-9,12-16H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeyQOGPBAACTINWBT-KRWDZBQOSA-N
MW391.51 g/mol
LogP2.02
Rot. Bonds12

About 6-(2,5-dioxopyrrol-1-yl)-N-[6-[(3S)-3-methylpyrrolidin-1-yl]-6-oxohexyl]hexanamide

6-(2,5-dioxopyrrol-1-yl)-N-[6-[(3S)-3-methylpyrrolidin-1-yl]-6-oxohexyl]hexanamide (PubChem CID 121327411) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)-N-[6-[(3S)-3-methylpyrrolidin-1-yl]-6-oxohexyl]hexanamide.

Molecular Properties

Compound Name6-(2,5-dioxopyrrol-1-yl)-N-[6-[(3S)-3-methylpyrrolidin-1-yl]-6-oxohexyl]hexanamide
PubChem CID121327411
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Name6-(2,5-dioxopyrrol-1-yl)-N-[6-[(3S)-3-methylpyrrolidin-1-yl]-6-oxohexyl]hexanamide
SMILESC[C@H]1CCN(C(=O)CCCCCNC(=O)CCCCCN2C(=O)C=CC2=O)C1
InChIInChI=1S/C21H33N3O4/c1-17-12-15-23(16-17)19(26)9-5-2-6-13-22-18(25)8-4-3-7-14-24-20(27)10-11-21(24)28/h10-11,17H,2-9,12-16H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeyQOGPBAACTINWBT-KRWDZBQOSA-N
XLogP2.02
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.02
H-Bond Donors ≤ 51
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

ethane;1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrole-2,5-dione
CID 145076820
6-(2,5-dioxopyrrolidin-1-yl)-N-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]hexanamide;ethane;molecular hydrogen
CID 145076492
6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperazin-1-ylhexyl)hexanamide
CID 176889453
6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperidin-1-ylhexyl)hexanamide;ethane;molecular hydrogen
CID 145076573
tert-butyl 3-[[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]methyl]pyrrolidine-1-carboxylate
CID 123856873
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
1-[6-oxo-6-[(3R)-3-propan-2-ylpyrrolidin-1-yl]hexyl]pyrrole-2,5-dione
CID 134403317
4-(2,5-dioxopyrrol-1-yl)-N-hexylbutanamide
CID 90175962
6-(2,5-dioxopyrrol-1-yl)-N-(5-methylheptyl)hexanamide
CID 145076872
2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamic acid
CID 121412813
16-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propylamino]-16-oxohexadecane-1-sulfonic acid
CID 71468255

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[6-[(3S)-3-methylpyrrolidin-1-yl]-6-oxohexyl]hexanamide?
The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[6-[(3S)-3-methylpyrrolidin-1-yl]-6-oxohexyl]hexanamide (CID 121327411) is 6-(2,5-dioxopyrrol-1-yl)-N-[6-[(3S)-3-methylpyrrolidin-1-yl]-6-oxohexyl]hexanamide.
What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)-N-[6-[(3S)-3-methylpyrrolidin-1-yl]-6-oxohexyl]hexanamide?
The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)-N-[6-[(3S)-3-methylpyrrolidin-1-yl]-6-oxohexyl]hexanamide is C[C@H]1CCN(C(=O)CCCCCNC(=O)CCCCCN2C(=O)C=CC2=O)C1.
What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)-N-[6-[(3S)-3-methylpyrrolidin-1-yl]-6-oxohexyl]hexanamide?
The InChIKey is QOGPBAACTINWBT-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-17-12-15-23(16-17)19(26)9-5-2-6-13-22-18(25)8-4-3-7-14-24-20(27)10-11-21(24)28/h10-11,17H,2-9,12-16H2,1H3,(H,22,25)/t17-/m0/s1.
What are the key properties of 6-(2,5-dioxopyrrol-1-yl)-N-[6-[(3S)-3-methylpyrrolidin-1-yl]-6-oxohexyl]hexanamide?
6-(2,5-dioxopyrrol-1-yl)-N-[6-[(3S)-3-methylpyrrolidin-1-yl]-6-oxohexyl]hexanamide has a molecular weight of 391.51 g/mol, XLogP of 2.02, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxopyrrol-1-yl)-N-[6-[(3S)-3-methylpyrrolidin-1-yl]-6-oxohexyl]hexanamide is sourced from PubChem (CID 121327411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).