8-[3-(2,4-dioxopyrimidin-1-yl)propyl-(8-octoxy-8-oxooctyl)amino]octanoic acid

C31H55N3O6 — CID 174320844

IUPAC8-[3-(2,4-dioxopyrimidin-1-yl)propyl-(8-octoxy-8-oxooctyl)amino]octanoic acid
SMILESCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)O)CCCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C31H55N3O6/c1-2-3-4-5-12-17-27-40-30(38)20-14-9-7-11-16-23-33(22-15-10-6-8-13-19-29(36)37)24-18-25-34-26-21-28(35)32-31(34)39/h21,26H,2-20,22-25,27H2,1H3,(H,36,37)(H,32,35,39)
InChIKeyOZJPMLWIBNMXGD-UHFFFAOYSA-N
MW565.80 g/mol
LogP5.90
Rot. Bonds27

About 8-[3-(2,4-dioxopyrimidin-1-yl)propyl-(8-octoxy-8-oxooctyl)amino]octanoic acid

8-[3-(2,4-dioxopyrimidin-1-yl)propyl-(8-octoxy-8-oxooctyl)amino]octanoic acid (PubChem CID 174320844) has the molecular formula C31H55N3O6 and a molecular weight of 565.80 g/mol. Its IUPAC name is 8-[3-(2,4-dioxopyrimidin-1-yl)propyl-(8-octoxy-8-oxooctyl)amino]octanoic acid.

Molecular Properties

Compound Name8-[3-(2,4-dioxopyrimidin-1-yl)propyl-(8-octoxy-8-oxooctyl)amino]octanoic acid
PubChem CID174320844
Molecular FormulaC31H55N3O6
Molecular Weight565.80 g/mol
Exact Mass565.41
IUPAC Name8-[3-(2,4-dioxopyrimidin-1-yl)propyl-(8-octoxy-8-oxooctyl)amino]octanoic acid
SMILESCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)O)CCCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C31H55N3O6/c1-2-3-4-5-12-17-27-40-30(38)20-14-9-7-11-16-23-33(22-15-10-6-8-13-19-29(36)37)24-18-25-34-26-21-28(35)32-31(34)39/h21,26H,2-20,22-25,27H2,1H3,(H,36,37)(H,32,35,39)
InChIKeyOZJPMLWIBNMXGD-UHFFFAOYSA-N
XLogP5.90
TPSA121.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.80
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid
CID 178080893
octyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-(3-methyl-2,4-dioxopyrimidin-1-yl)propyl]amino]octanoate
CID 170368569
6-[(4-decoxy-4-oxobutyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430422
5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid
CID 163227526
nonyl 8-[[5-(dimethylamino)-5-oxopentyl]-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[[5-(dimethylamino)-5-sulfanylidenepentyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[3-(2,4-dioxopyrimidin-1-yl)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-oxoheptyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-sulfanylideneheptyl)amino]octanoate
CID 159425682
8-[3-aminopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid
CID 151483437
8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid
CID 175221133
6-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430453
8-[[4-(methylamino)-4-oxobutyl]-(8-nonoxy-8-oxooctyl)amino]octanoic acid
CID 172782107
8-[methyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid
CID 135329649
12-nonoxy-12-oxododecanoic acid
CID 156769757
20-dodecanoyloxyicosanoic acid
CID 166098108

Frequently Asked Questions

What is the IUPAC name of 8-[3-(2,4-dioxopyrimidin-1-yl)propyl-(8-octoxy-8-oxooctyl)amino]octanoic acid?
The IUPAC name of 8-[3-(2,4-dioxopyrimidin-1-yl)propyl-(8-octoxy-8-oxooctyl)amino]octanoic acid (CID 174320844) is 8-[3-(2,4-dioxopyrimidin-1-yl)propyl-(8-octoxy-8-oxooctyl)amino]octanoic acid.
What is the SMILES notation for 8-[3-(2,4-dioxopyrimidin-1-yl)propyl-(8-octoxy-8-oxooctyl)amino]octanoic acid?
The canonical SMILES for 8-[3-(2,4-dioxopyrimidin-1-yl)propyl-(8-octoxy-8-oxooctyl)amino]octanoic acid is CCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)O)CCCn1ccc(=O)[nH]c1=O.
What is the InChIKey of 8-[3-(2,4-dioxopyrimidin-1-yl)propyl-(8-octoxy-8-oxooctyl)amino]octanoic acid?
The InChIKey is OZJPMLWIBNMXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55N3O6/c1-2-3-4-5-12-17-27-40-30(38)20-14-9-7-11-16-23-33(22-15-10-6-8-13-19-29(36)37)24-18-25-34-26-21-28(35)32-31(34)39/h21,26H,2-20,22-25,27H2,1H3,(H,36,37)(H,32,35,39).
What are the key properties of 8-[3-(2,4-dioxopyrimidin-1-yl)propyl-(8-octoxy-8-oxooctyl)amino]octanoic acid?
8-[3-(2,4-dioxopyrimidin-1-yl)propyl-(8-octoxy-8-oxooctyl)amino]octanoic acid has a molecular weight of 565.80 g/mol, XLogP of 5.90, 27 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(2,4-dioxopyrimidin-1-yl)propyl-(8-octoxy-8-oxooctyl)amino]octanoic acid is sourced from PubChem (CID 174320844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).