8-[2-[[4-[2-[bis[8-oxo-8-(4-pentylnonoxy)octyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoic acid

C82H158N4O10 — CID 174286558

IUPAC8-[2-[[4-[2-[bis[8-oxo-8-(4-pentylnonoxy)octyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoic acid
SMILESCCCCCC(CCCCC)CCCOC(=O)CCCCCCCN(CCCCCCCC(=O)O)CCNC(=O)CCC(=O)NCCN(CCCCCCCC(=O)OCCCC(CCCCC)CCCCC)CCCCCCCC(=O)OCCCC(CCCCC)CCCCC
InChIInChI=1S/C82H158N4O10/c1-7-13-31-48-74(49-32-14-8-2)54-45-71-94-80(91)58-38-24-20-28-42-66-85(65-41-27-19-23-37-57-79(89)90)69-63-83-77(87)61-62-78(88)84-64-70-86(67-43-29-21-25-39-59-81(92)95-72-46-55-75(50-33-15-9-3)51-34-16-10-4)68-44-30-22-26-40-60-82(93)96-73-47-56-76(52-35-17-11-5)53-36-18-12-6/h74-76H,7-73H2,1-6H3,(H,83,87)(H,84,88)(H,89,90)
InChIKeyUICRQUVKIXAOGE-UHFFFAOYSA-N
MW1360.18 g/mol
LogP21.35
Rot. Bonds77

About 8-[2-[[4-[2-[bis[8-oxo-8-(4-pentylnonoxy)octyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoic acid

8-[2-[[4-[2-[bis[8-oxo-8-(4-pentylnonoxy)octyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoic acid (PubChem CID 174286558) has the molecular formula C82H158N4O10 and a molecular weight of 1360.18 g/mol. Its IUPAC name is 8-[2-[[4-[2-[bis[8-oxo-8-(4-pentylnonoxy)octyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoic acid.

Molecular Properties

Compound Name8-[2-[[4-[2-[bis[8-oxo-8-(4-pentylnonoxy)octyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoic acid
PubChem CID174286558
Molecular FormulaC82H158N4O10
Molecular Weight1360.18 g/mol
Exact Mass1359.20
IUPAC Name8-[2-[[4-[2-[bis[8-oxo-8-(4-pentylnonoxy)octyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoic acid
SMILESCCCCCC(CCCCC)CCCOC(=O)CCCCCCCN(CCCCCCCC(=O)O)CCNC(=O)CCC(=O)NCCN(CCCCCCCC(=O)OCCCC(CCCCC)CCCCC)CCCCCCCC(=O)OCCCC(CCCCC)CCCCC
InChIInChI=1S/C82H158N4O10/c1-7-13-31-48-74(49-32-14-8-2)54-45-71-94-80(91)58-38-24-20-28-42-66-85(65-41-27-19-23-37-57-79(89)90)69-63-83-77(87)61-62-78(88)84-64-70-86(67-43-29-21-25-39-59-81(92)95-72-46-55-75(50-33-15-9-3)51-34-16-10-4)68-44-30-22-26-40-60-82(93)96-73-47-56-76(52-35-17-11-5)53-36-18-12-6/h74-76H,7-73H2,1-6H3,(H,83,87)(H,84,88)(H,89,90)
InChIKeyUICRQUVKIXAOGE-UHFFFAOYSA-N
XLogP21.35
TPSA180.88 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds77
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001360.18
LogP ≤ 521.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 8-[2-[[4-[2-[bis[8-oxo-8-(4-pentylnonoxy)octyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoic acid with MolForge

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Related Compounds

formic acid;nonyl 8-[2-acetamidoethyl(8-octylhexadecyl)amino]octanoate
CID 170756926
4-pentylnonyl 8-[2-aminoethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 168894562
4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid
CID 178080893
4-butylnonyl 8-[2-(diethylamino)ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 176630385
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
5-(4-hexoxy-4-oxobutyl)undecanoic acid
CID 88796960
3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate
CID 177226782
4-hexyldecyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-(4-hexyldecoxy)-8-oxooctyl]amino]octanoate
CID 168891963
4-pentylnonyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoate
CID 168892108
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid
CID 163227526
8-[[4-(methylamino)-4-oxobutyl]-(8-nonoxy-8-oxooctyl)amino]octanoic acid
CID 172782107

Frequently Asked Questions

What is the IUPAC name of 8-[2-[[4-[2-[bis[8-oxo-8-(4-pentylnonoxy)octyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoic acid?
The IUPAC name of 8-[2-[[4-[2-[bis[8-oxo-8-(4-pentylnonoxy)octyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoic acid (CID 174286558) is 8-[2-[[4-[2-[bis[8-oxo-8-(4-pentylnonoxy)octyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoic acid.
What is the SMILES notation for 8-[2-[[4-[2-[bis[8-oxo-8-(4-pentylnonoxy)octyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoic acid?
The canonical SMILES for 8-[2-[[4-[2-[bis[8-oxo-8-(4-pentylnonoxy)octyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoic acid is CCCCCC(CCCCC)CCCOC(=O)CCCCCCCN(CCCCCCCC(=O)O)CCNC(=O)CCC(=O)NCCN(CCCCCCCC(=O)OCCCC(CCCCC)CCCCC)CCCCCCCC(=O)OCCCC(CCCCC)CCCCC.
What is the InChIKey of 8-[2-[[4-[2-[bis[8-oxo-8-(4-pentylnonoxy)octyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoic acid?
The InChIKey is UICRQUVKIXAOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H158N4O10/c1-7-13-31-48-74(49-32-14-8-2)54-45-71-94-80(91)58-38-24-20-28-42-66-85(65-41-27-19-23-37-57-79(89)90)69-63-83-77(87)61-62-78(88)84-64-70-86(67-43-29-21-25-39-59-81(92)95-72-46-55-75(50-33-15-9-3)51-34-16-10-4)68-44-30-22-26-40-60-82(93)96-73-47-56-76(52-35-17-11-5)53-36-18-12-6/h74-76H,7-73H2,1-6H3,(H,83,87)(H,84,88)(H,89,90).
What are the key properties of 8-[2-[[4-[2-[bis[8-oxo-8-(4-pentylnonoxy)octyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoic acid?
8-[2-[[4-[2-[bis[8-oxo-8-(4-pentylnonoxy)octyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoic acid has a molecular weight of 1360.18 g/mol, XLogP of 21.35, 77 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[[4-[2-[bis[8-oxo-8-(4-pentylnonoxy)octyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoic acid is sourced from PubChem (CID 174286558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).