octadecan-9-yl 8-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pentanoyl-(6-octadecan-9-yloxy-6-oxohexyl)amino]octanoate

C59H114N2O7S — CID 170771321

IUPACoctadecan-9-yl 8-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pentanoyl-(6-octadecan-9-yloxy-6-oxohexyl)amino]octanoate
SMILESCCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCC(=O)OC(CCCCCCCC)CCCCCCCCC)C(=O)CCCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C59H114N2O7S/c1-5-9-13-17-21-26-33-43-55(41-31-24-19-15-11-7-3)67-58(63)46-35-28-23-29-38-49-61(57(62)45-37-40-48-60-51-53-69(65,66)54-52-60)50-39-30-36-47-59(64)68-56(42-32-25-20-16-12-8-4)44-34-27-22-18-14-10-6-2/h55-56H,5-54H2,1-4H3
InChIKeyXKQTWDHPJDKNTP-UHFFFAOYSA-N
MW995.63 g/mol
LogP16.22
Rot. Bonds51

About octadecan-9-yl 8-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pentanoyl-(6-octadecan-9-yloxy-6-oxohexyl)amino]octanoate

octadecan-9-yl 8-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pentanoyl-(6-octadecan-9-yloxy-6-oxohexyl)amino]octanoate (PubChem CID 170771321) has the molecular formula C59H114N2O7S and a molecular weight of 995.63 g/mol. Its IUPAC name is octadecan-9-yl 8-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pentanoyl-(6-octadecan-9-yloxy-6-oxohexyl)amino]octanoate.

Molecular Properties

Compound Nameoctadecan-9-yl 8-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pentanoyl-(6-octadecan-9-yloxy-6-oxohexyl)amino]octanoate
PubChem CID170771321
Molecular FormulaC59H114N2O7S
Molecular Weight995.63 g/mol
Exact Mass994.83
IUPAC Nameoctadecan-9-yl 8-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pentanoyl-(6-octadecan-9-yloxy-6-oxohexyl)amino]octanoate
SMILESCCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCC(=O)OC(CCCCCCCC)CCCCCCCCC)C(=O)CCCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C59H114N2O7S/c1-5-9-13-17-21-26-33-43-55(41-31-24-19-15-11-7-3)67-58(63)46-35-28-23-29-38-49-61(57(62)45-37-40-48-60-51-53-69(65,66)54-52-60)50-39-30-36-47-59(64)68-56(42-32-25-20-16-12-8-4)44-34-27-22-18-14-10-6-2/h55-56H,5-54H2,1-4H3
InChIKeyXKQTWDHPJDKNTP-UHFFFAOYSA-N
XLogP16.22
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds51
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.63
LogP ≤ 516.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze octadecan-9-yl 8-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pentanoyl-(6-octadecan-9-yloxy-6-oxohexyl)amino]octanoate with MolForge

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Related Compounds

undecan-3-yl 8-[(8-octadecan-9-yloxy-8-oxooctyl)-(2-thiomorpholin-4-ylacetyl)amino]octanoate
CID 170771336
diundecan-5-yl 10-[octanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
CID 164814022
6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate
CID 144641665
pentadecan-8-yl 4-[3-(azetidin-1-yl)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
CID 164875597
pentyl 8-[2-(4-methylpiperazin-1-yl)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 167418965
icosan-8-yl dodecanoate
CID 175390267
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200
heptadecan-9-yl hexanoate
CID 163299458
4-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]-4-oxobutanoic acid
CID 176786145
4-hexyldecyl 8-[[8-(4-hexyldecoxy)-8-oxooctyl]-(3-pyrrolidin-1-ylpropanoyl)amino]octanoate
CID 168892020

Frequently Asked Questions

What is the IUPAC name of octadecan-9-yl 8-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pentanoyl-(6-octadecan-9-yloxy-6-oxohexyl)amino]octanoate?
The IUPAC name of octadecan-9-yl 8-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pentanoyl-(6-octadecan-9-yloxy-6-oxohexyl)amino]octanoate (CID 170771321) is octadecan-9-yl 8-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pentanoyl-(6-octadecan-9-yloxy-6-oxohexyl)amino]octanoate.
What is the SMILES notation for octadecan-9-yl 8-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pentanoyl-(6-octadecan-9-yloxy-6-oxohexyl)amino]octanoate?
The canonical SMILES for octadecan-9-yl 8-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pentanoyl-(6-octadecan-9-yloxy-6-oxohexyl)amino]octanoate is CCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCC(=O)OC(CCCCCCCC)CCCCCCCCC)C(=O)CCCCN1CCS(=O)(=O)CC1.
What is the InChIKey of octadecan-9-yl 8-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pentanoyl-(6-octadecan-9-yloxy-6-oxohexyl)amino]octanoate?
The InChIKey is XKQTWDHPJDKNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H114N2O7S/c1-5-9-13-17-21-26-33-43-55(41-31-24-19-15-11-7-3)67-58(63)46-35-28-23-29-38-49-61(57(62)45-37-40-48-60-51-53-69(65,66)54-52-60)50-39-30-36-47-59(64)68-56(42-32-25-20-16-12-8-4)44-34-27-22-18-14-10-6-2/h55-56H,5-54H2,1-4H3.
What are the key properties of octadecan-9-yl 8-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pentanoyl-(6-octadecan-9-yloxy-6-oxohexyl)amino]octanoate?
octadecan-9-yl 8-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pentanoyl-(6-octadecan-9-yloxy-6-oxohexyl)amino]octanoate has a molecular weight of 995.63 g/mol, XLogP of 16.22, 51 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for octadecan-9-yl 8-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pentanoyl-(6-octadecan-9-yloxy-6-oxohexyl)amino]octanoate is sourced from PubChem (CID 170771321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).