8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[4-methyl-2-(methylamino)-3-oxocyclobuten-1-yl]amino]propyl]amino]octanoic acid

C42H79N3O5 — CID 170759317

IUPAC8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[4-methyl-2-(methylamino)-3-oxocyclobuten-1-yl]amino]propyl]amino]octanoic acid
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)O)CCCNC1=C(NC)C(=O)C1C
InChIInChI=1S/C42H79N3O5/c1-5-7-9-11-15-21-28-37(29-22-16-12-10-8-6-2)50-39(48)31-24-18-14-20-26-34-45(33-25-19-13-17-23-30-38(46)47)35-27-32-44-40-36(3)42(49)41(40)43-4/h36-37,43-44H,5-35H2,1-4H3,(H,46,47)
InChIKeyZLATZUZBSOYCIG-UHFFFAOYSA-N
MW706.11 g/mol
LogP10.10
Rot. Bonds37

About 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[4-methyl-2-(methylamino)-3-oxocyclobuten-1-yl]amino]propyl]amino]octanoic acid

8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[4-methyl-2-(methylamino)-3-oxocyclobuten-1-yl]amino]propyl]amino]octanoic acid (PubChem CID 170759317) has the molecular formula C42H79N3O5 and a molecular weight of 706.11 g/mol. Its IUPAC name is 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[4-methyl-2-(methylamino)-3-oxocyclobuten-1-yl]amino]propyl]amino]octanoic acid.

Molecular Properties

Compound Name8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[4-methyl-2-(methylamino)-3-oxocyclobuten-1-yl]amino]propyl]amino]octanoic acid
PubChem CID170759317
Molecular FormulaC42H79N3O5
Molecular Weight706.11 g/mol
Exact Mass705.60
IUPAC Name8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[4-methyl-2-(methylamino)-3-oxocyclobuten-1-yl]amino]propyl]amino]octanoic acid
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)O)CCCNC1=C(NC)C(=O)C1C
InChIInChI=1S/C42H79N3O5/c1-5-7-9-11-15-21-28-37(29-22-16-12-10-8-6-2)50-39(48)31-24-18-14-20-26-34-45(33-25-19-13-17-23-30-38(46)47)35-27-32-44-40-36(3)42(49)41(40)43-4/h36-37,43-44H,5-35H2,1-4H3,(H,46,47)
InChIKeyZLATZUZBSOYCIG-UHFFFAOYSA-N
XLogP10.10
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.11
LogP ≤ 510.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[3-(methylamino)-4-oxo-6-oxabicyclo[3.1.0]hex-2-en-2-yl]amino]propyl]amino]octanoate
CID 176693310
8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl]amino]octanoic acid
CID 174317242
heptadecan-9-yl 8-[7-(decyldisulfanyl)heptyl-[3-[[3-hydroxy-2-(methylamino)-4-oxocyclobuten-1-yl]amino]propyl]amino]octanoate
CID 174321268
8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(oxetan-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoic acid
CID 170754908
heptadecan-9-yl 8-[ethyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
CID 129232925
decan-5-yl 8-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-tetradecylamino]octanoate
CID 155720182
heptadecan-9-yl 8-[6-carboxyoxyhexyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
CID 170755089
7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]heptyl decanoate
CID 135329693
heptadecan-9-yl 8-[3-[[2-(methylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]propyl-[8-[(3R)-undecan-3-yl]oxynonyl]amino]octanoate
CID 170755191
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917

Frequently Asked Questions

What is the IUPAC name of 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[4-methyl-2-(methylamino)-3-oxocyclobuten-1-yl]amino]propyl]amino]octanoic acid?
The IUPAC name of 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[4-methyl-2-(methylamino)-3-oxocyclobuten-1-yl]amino]propyl]amino]octanoic acid (CID 170759317) is 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[4-methyl-2-(methylamino)-3-oxocyclobuten-1-yl]amino]propyl]amino]octanoic acid.
What is the SMILES notation for 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[4-methyl-2-(methylamino)-3-oxocyclobuten-1-yl]amino]propyl]amino]octanoic acid?
The canonical SMILES for 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[4-methyl-2-(methylamino)-3-oxocyclobuten-1-yl]amino]propyl]amino]octanoic acid is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)O)CCCNC1=C(NC)C(=O)C1C.
What is the InChIKey of 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[4-methyl-2-(methylamino)-3-oxocyclobuten-1-yl]amino]propyl]amino]octanoic acid?
The InChIKey is ZLATZUZBSOYCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H79N3O5/c1-5-7-9-11-15-21-28-37(29-22-16-12-10-8-6-2)50-39(48)31-24-18-14-20-26-34-45(33-25-19-13-17-23-30-38(46)47)35-27-32-44-40-36(3)42(49)41(40)43-4/h36-37,43-44H,5-35H2,1-4H3,(H,46,47).
What are the key properties of 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[4-methyl-2-(methylamino)-3-oxocyclobuten-1-yl]amino]propyl]amino]octanoic acid?
8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[4-methyl-2-(methylamino)-3-oxocyclobuten-1-yl]amino]propyl]amino]octanoic acid has a molecular weight of 706.11 g/mol, XLogP of 10.10, 37 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[4-methyl-2-(methylamino)-3-oxocyclobuten-1-yl]amino]propyl]amino]octanoic acid is sourced from PubChem (CID 170759317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).