N-(5-acetamido-6-oxohexyl)-3-(2,5-dioxopyrrol-1-yl)propanamide

C15H21N3O5 — CID 21299688

IUPACN-(5-acetamido-6-oxohexyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESCC(=O)NC(C=O)CCCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C15H21N3O5/c1-11(20)17-12(10-19)4-2-3-8-16-13(21)7-9-18-14(22)5-6-15(18)23/h5-6,10,12H,2-4,7-9H2,1H3,(H,16,21)(H,17,20)
InChIKeyJMTONCLWYGNIOZ-UHFFFAOYSA-N
MW323.35 g/mol
LogP-0.71
Rot. Bonds10

About N-(5-acetamido-6-oxohexyl)-3-(2,5-dioxopyrrol-1-yl)propanamide

N-(5-acetamido-6-oxohexyl)-3-(2,5-dioxopyrrol-1-yl)propanamide (PubChem CID 21299688) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is N-(5-acetamido-6-oxohexyl)-3-(2,5-dioxopyrrol-1-yl)propanamide.

Molecular Properties

Compound NameN-(5-acetamido-6-oxohexyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
PubChem CID21299688
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC NameN-(5-acetamido-6-oxohexyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESCC(=O)NC(C=O)CCCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C15H21N3O5/c1-11(20)17-12(10-19)4-2-3-8-16-13(21)7-9-18-14(22)5-6-15(18)23/h5-6,10,12H,2-4,7-9H2,1H3,(H,16,21)(H,17,20)
InChIKeyJMTONCLWYGNIOZ-UHFFFAOYSA-N
XLogP-0.71
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 N-(5-acetamido-6-oxohexyl)-3-(2,5-dioxopyrrol-1-yl)propanamide?
The IUPAC name of N-(5-acetamido-6-oxohexyl)-3-(2,5-dioxopyrrol-1-yl)propanamide (CID 21299688) is N-(5-acetamido-6-oxohexyl)-3-(2,5-dioxopyrrol-1-yl)propanamide.
What is the SMILES notation for N-(5-acetamido-6-oxohexyl)-3-(2,5-dioxopyrrol-1-yl)propanamide?
The canonical SMILES for N-(5-acetamido-6-oxohexyl)-3-(2,5-dioxopyrrol-1-yl)propanamide is CC(=O)NC(C=O)CCCCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of N-(5-acetamido-6-oxohexyl)-3-(2,5-dioxopyrrol-1-yl)propanamide?
The InChIKey is JMTONCLWYGNIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-11(20)17-12(10-19)4-2-3-8-16-13(21)7-9-18-14(22)5-6-15(18)23/h5-6,10,12H,2-4,7-9H2,1H3,(H,16,21)(H,17,20).
What are the key properties of N-(5-acetamido-6-oxohexyl)-3-(2,5-dioxopyrrol-1-yl)propanamide?
N-(5-acetamido-6-oxohexyl)-3-(2,5-dioxopyrrol-1-yl)propanamide has a molecular weight of 323.35 g/mol, XLogP of -0.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetamido-6-oxohexyl)-3-(2,5-dioxopyrrol-1-yl)propanamide is sourced from PubChem (CID 21299688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).