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

C97H188N4O10 — CID 174286967

IUPACheptadecan-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
SMILESCCCCCCCCCCC(CC)OC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCNC(=O)CC(C)C(=O)NCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCCC(=O)OC(CC)CCCCCCCCCC
InChIInChI=1S/C97H188N4O10/c1-10-18-24-30-36-38-46-54-68-88(16-7)108-93(103)76-62-52-66-82-100(80-64-50-40-48-60-74-95(105)110-90(70-56-42-32-26-20-12-3)71-57-43-33-27-21-13-4)84-78-98-92(102)86-87(9)97(107)99-79-85-101(83-67-53-63-77-94(104)109-89(17-8)69-55-47-39-37-31-25-19-11-2)81-65-51-41-49-61-75-96(106)111-91(72-58-44-34-28-22-14-5)73-59-45-35-29-23-15-6/h87-91H,10-86H2,1-9H3,(H,98,102)(H,99,107)
InChIKeyQQBUXHMXBAWZHR-UHFFFAOYSA-N
MW1570.59 g/mol
LogP27.18
Rot. Bonds89

About 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

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 (PubChem CID 174286967) has the molecular formula C97H188N4O10 and a molecular weight of 1570.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameheptadecan-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
PubChem CID174286967
Molecular FormulaC97H188N4O10
Molecular Weight1570.59 g/mol
Exact Mass1569.43
IUPAC Nameheptadecan-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
SMILESCCCCCCCCCCC(CC)OC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCNC(=O)CC(C)C(=O)NCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCCC(=O)OC(CC)CCCCCCCCCC
InChIInChI=1S/C97H188N4O10/c1-10-18-24-30-36-38-46-54-68-88(16-7)108-93(103)76-62-52-66-82-100(80-64-50-40-48-60-74-95(105)110-90(70-56-42-32-26-20-12-3)71-57-43-33-27-21-13-4)84-78-98-92(102)86-87(9)97(107)99-79-85-101(83-67-53-63-77-94(104)109-89(17-8)69-55-47-39-37-31-25-19-11-2)81-65-51-41-49-61-75-96(106)111-91(72-58-44-34-28-22-14-5)73-59-45-35-29-23-15-6/h87-91H,10-86H2,1-9H3,(H,98,102)(H,99,107)
InChIKeyQQBUXHMXBAWZHR-UHFFFAOYSA-N
XLogP27.18
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds89
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001570.59
LogP ≤ 527.18
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 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 with MolForge

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Launch Full Analysis

Related Compounds

undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate
CID 146447787
dodecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate
CID 174316997
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
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
heptadecan-9-yl 8-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718
tetradecan-7-yl 8-[2-(2-aminoethylamino)ethyl-hexadecylamino]octanoate
CID 170759413
[(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 162786347
decan-3-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate
CID 155278429
nonan-3-yl 9-[3-aminopropyl-(9-nonan-3-yloxy-9-oxononyl)amino]nonanoate
CID 168955546
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
undecan-3-yl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate
CID 155239362
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCC(CC)OC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCNC(=O)CC(C)C(=O)NCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCCC(=O)OC(CC)CCCCCCCCCC.
What is the InChIKey of 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?
The InChIKey is QQBUXHMXBAWZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H188N4O10/c1-10-18-24-30-36-38-46-54-68-88(16-7)108-93(103)76-62-52-66-82-100(80-64-50-40-48-60-74-95(105)110-90(70-56-42-32-26-20-12-3)71-57-43-33-27-21-13-4)84-78-98-92(102)86-87(9)97(107)99-79-85-101(83-67-53-63-77-94(104)109-89(17-8)69-55-47-39-37-31-25-19-11-2)81-65-51-41-49-61-75-96(106)111-91(72-58-44-34-28-22-14-5)73-59-45-35-29-23-15-6/h87-91H,10-86H2,1-9H3,(H,98,102)(H,99,107).
What are the key properties of 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?
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 has a molecular weight of 1570.59 g/mol, XLogP of 27.18, 89 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174286967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).