2-methylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[5-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-[8-(2-methylnonoxy)-8-oxooctyl]amino]ethylamino]-5-oxopentanoyl]amino]ethyl]amino]octanoate

C95H184N4O10 — CID 174287107

IUPAC2-methylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[5-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-[8-(2-methylnonoxy)-8-oxooctyl]amino]ethylamino]-5-oxopentanoyl]amino]ethyl]amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OCC(C)CCCCCCC)CCNC(=O)CCCC(=O)NCCN(CCCCCCCC(=O)OCC(C)CCCCCCC)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C95H184N4O10/c1-9-15-21-27-37-51-66-88(67-52-38-28-22-16-10-2)108-94(104)74-57-43-33-47-61-80-98(78-59-45-31-41-55-72-92(102)106-84-86(7)64-49-35-25-19-13-5)82-76-96-90(100)70-63-71-91(101)97-77-83-99(79-60-46-32-42-56-73-93(103)107-85-87(8)65-50-36-26-20-14-6)81-62-48-34-44-58-75-95(105)109-89(68-53-39-29-23-17-11-3)69-54-40-30-24-18-12-4/h86-89H,9-85H2,1-8H3,(H,96,100)(H,97,101)
InChIKeyNNOWSYPRHLIHHJ-UHFFFAOYSA-N
MW1542.53 g/mol
LogP26.26
Rot. Bonds88

About 2-methylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[5-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-[8-(2-methylnonoxy)-8-oxooctyl]amino]ethylamino]-5-oxopentanoyl]amino]ethyl]amino]octanoate

2-methylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[5-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-[8-(2-methylnonoxy)-8-oxooctyl]amino]ethylamino]-5-oxopentanoyl]amino]ethyl]amino]octanoate (PubChem CID 174287107) has the molecular formula C95H184N4O10 and a molecular weight of 1542.53 g/mol. Its IUPAC name is 2-methylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[5-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-[8-(2-methylnonoxy)-8-oxooctyl]amino]ethylamino]-5-oxopentanoyl]amino]ethyl]amino]octanoate.

Molecular Properties

Compound Name2-methylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[5-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-[8-(2-methylnonoxy)-8-oxooctyl]amino]ethylamino]-5-oxopentanoyl]amino]ethyl]amino]octanoate
PubChem CID174287107
Molecular FormulaC95H184N4O10
Molecular Weight1542.53 g/mol
Exact Mass1541.40
IUPAC Name2-methylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[5-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-[8-(2-methylnonoxy)-8-oxooctyl]amino]ethylamino]-5-oxopentanoyl]amino]ethyl]amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OCC(C)CCCCCCC)CCNC(=O)CCCC(=O)NCCN(CCCCCCCC(=O)OCC(C)CCCCCCC)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C95H184N4O10/c1-9-15-21-27-37-51-66-88(67-52-38-28-22-16-10-2)108-94(104)74-57-43-33-47-61-80-98(78-59-45-31-41-55-72-92(102)106-84-86(7)64-49-35-25-19-13-5)82-76-96-90(100)70-63-71-91(101)97-77-83-99(79-60-46-32-42-56-73-93(103)107-85-87(8)65-50-36-26-20-14-6)81-62-48-34-44-58-75-95(105)109-89(68-53-39-29-23-17-11-3)69-54-40-30-24-18-12-4/h86-89H,9-85H2,1-8H3,(H,96,100)(H,97,101)
InChIKeyNNOWSYPRHLIHHJ-UHFFFAOYSA-N
XLogP26.26
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds88
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001542.53
LogP ≤ 526.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[5-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-[8-(2-methylnonoxy)-8-oxooctyl]amino]ethylamino]-5-oxopentanoyl]amino]ethyl]amino]octanoate with MolForge

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Related Compounds

[7-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]-2-methylheptyl] decanoate
CID 176602517
2-methylnonyl 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 135329776
2-methylnonyl 8-[ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 170755185
heptadecan-9-yl 8-[2-[[4-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-tridecan-3-yloxyhexyl)amino]ethylamino]-3-methyl-4-oxobutanoyl]amino]ethyl-(6-oxo-6-tridecan-3-yloxyhexyl)amino]octanoate
CID 174286967
2-methylheptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
CID 167418964
tetradecan-7-yl 8-[2-(2-aminoethylamino)ethyl-hexadecylamino]octanoate
CID 170759413
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[5-(methylamino)-5-oxopentyl]amino]octanoate
CID 162259927
8-O-heptadecan-9-yl 1-O-[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]-2-methylpropyl] octanedioate
CID 177257183
dodecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate
CID 174316997
heptadecan-9-yl 8-[6,10-dimethyloctadecyl(2-hydroxyethyl)amino]octanoate
CID 155782414
heptadecan-9-yl 8-[2-[[4-[2-[[5,5-dimethyl-6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]amino]-2,2-dimethyloctanoate
CID 174307014
heptadecan-9-yl 8-[2-[[3-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(5-sulfanylpentyl)amino]ethylamino]-3-oxopropanoyl]amino]ethyl-(6-undecylsulfanylhexyl)amino]octanoate
CID 176630372

Frequently Asked Questions

What is the IUPAC name of 2-methylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[5-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-[8-(2-methylnonoxy)-8-oxooctyl]amino]ethylamino]-5-oxopentanoyl]amino]ethyl]amino]octanoate?
The IUPAC name of 2-methylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[5-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-[8-(2-methylnonoxy)-8-oxooctyl]amino]ethylamino]-5-oxopentanoyl]amino]ethyl]amino]octanoate (CID 174287107) is 2-methylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[5-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-[8-(2-methylnonoxy)-8-oxooctyl]amino]ethylamino]-5-oxopentanoyl]amino]ethyl]amino]octanoate.
What is the SMILES notation for 2-methylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[5-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-[8-(2-methylnonoxy)-8-oxooctyl]amino]ethylamino]-5-oxopentanoyl]amino]ethyl]amino]octanoate?
The canonical SMILES for 2-methylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[5-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-[8-(2-methylnonoxy)-8-oxooctyl]amino]ethylamino]-5-oxopentanoyl]amino]ethyl]amino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OCC(C)CCCCCCC)CCNC(=O)CCCC(=O)NCCN(CCCCCCCC(=O)OCC(C)CCCCCCC)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 2-methylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[5-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-[8-(2-methylnonoxy)-8-oxooctyl]amino]ethylamino]-5-oxopentanoyl]amino]ethyl]amino]octanoate?
The InChIKey is NNOWSYPRHLIHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H184N4O10/c1-9-15-21-27-37-51-66-88(67-52-38-28-22-16-10-2)108-94(104)74-57-43-33-47-61-80-98(78-59-45-31-41-55-72-92(102)106-84-86(7)64-49-35-25-19-13-5)82-76-96-90(100)70-63-71-91(101)97-77-83-99(79-60-46-32-42-56-73-93(103)107-85-87(8)65-50-36-26-20-14-6)81-62-48-34-44-58-75-95(105)109-89(68-53-39-29-23-17-11-3)69-54-40-30-24-18-12-4/h86-89H,9-85H2,1-8H3,(H,96,100)(H,97,101).
What are the key properties of 2-methylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[5-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-[8-(2-methylnonoxy)-8-oxooctyl]amino]ethylamino]-5-oxopentanoyl]amino]ethyl]amino]octanoate?
2-methylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[5-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-[8-(2-methylnonoxy)-8-oxooctyl]amino]ethylamino]-5-oxopentanoyl]amino]ethyl]amino]octanoate has a molecular weight of 1542.53 g/mol, XLogP of 26.26, 88 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[5-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-[8-(2-methylnonoxy)-8-oxooctyl]amino]ethylamino]-5-oxopentanoyl]amino]ethyl]amino]octanoate is sourced from PubChem (CID 174287107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).