N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(3-hexyl-6-methyl-2-octylcyclohexyl)octyl]acetamide

C75H135N3O5 — CID 123823165

IUPACN-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(3-hexyl-6-methyl-2-octylcyclohexyl)octyl]acetamide
SMILESCCCCCCCCC1C(CCCCCC)CCC(C)C1CCCCCCCCN(C(C)=O)c1cc(O)n(CCCCCCCCC2C(CCCCCCCCN3C(=O)C=CC3=O)CCC(CCCCCC)C2CCCCCCCC)c1O
InChIInChI=1S/C75H135N3O5/c1-7-11-15-19-28-39-49-68-64(45-35-17-13-9-3)53-52-62(5)67(68)48-38-30-22-25-32-42-58-76(63(6)79)71-61-74(82)78(75(71)83)60-44-34-26-23-31-41-51-70-66(47-37-27-21-24-33-43-59-77-72(80)56-57-73(77)81)55-54-65(46-36-18-14-10-4)69(70)50-40-29-20-16-12-8-2/h56-57,61-62,64-70,82-83H,7-55,58-60H2,1-6H3
InChIKeyMRXUKAGDJHYYNG-UHFFFAOYSA-N
MW1158.92 g/mol
LogP22.35
Rot. Bonds52

About N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(3-hexyl-6-methyl-2-octylcyclohexyl)octyl]acetamide

N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(3-hexyl-6-methyl-2-octylcyclohexyl)octyl]acetamide (PubChem CID 123823165) has the molecular formula C75H135N3O5 and a molecular weight of 1158.92 g/mol. Its IUPAC name is N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(3-hexyl-6-methyl-2-octylcyclohexyl)octyl]acetamide.

Molecular Properties

Compound NameN-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(3-hexyl-6-methyl-2-octylcyclohexyl)octyl]acetamide
PubChem CID123823165
Molecular FormulaC75H135N3O5
Molecular Weight1158.92 g/mol
Exact Mass1158.04
IUPAC NameN-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(3-hexyl-6-methyl-2-octylcyclohexyl)octyl]acetamide
SMILESCCCCCCCCC1C(CCCCCC)CCC(C)C1CCCCCCCCN(C(C)=O)c1cc(O)n(CCCCCCCCC2C(CCCCCCCCN3C(=O)C=CC3=O)CCC(CCCCCC)C2CCCCCCCC)c1O
InChIInChI=1S/C75H135N3O5/c1-7-11-15-19-28-39-49-68-64(45-35-17-13-9-3)53-52-62(5)67(68)48-38-30-22-25-32-42-58-76(63(6)79)71-61-74(82)78(75(71)83)60-44-34-26-23-31-41-51-70-66(47-37-27-21-24-33-43-59-77-72(80)56-57-73(77)81)55-54-65(46-36-18-14-10-4)69(70)50-40-29-20-16-12-8-2/h56-57,61-62,64-70,82-83H,7-55,58-60H2,1-6H3
InChIKeyMRXUKAGDJHYYNG-UHFFFAOYSA-N
XLogP22.35
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds52
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001158.92
LogP ≤ 522.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(3-hexyl-6-methyl-2-octylcyclohexyl)octyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(3-hexyl-6-methyl-2-octylcyclohexyl)octyl]acetamide?
The IUPAC name of N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(3-hexyl-6-methyl-2-octylcyclohexyl)octyl]acetamide (CID 123823165) is N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(3-hexyl-6-methyl-2-octylcyclohexyl)octyl]acetamide.
What is the SMILES notation for N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(3-hexyl-6-methyl-2-octylcyclohexyl)octyl]acetamide?
The canonical SMILES for N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(3-hexyl-6-methyl-2-octylcyclohexyl)octyl]acetamide is CCCCCCCCC1C(CCCCCC)CCC(C)C1CCCCCCCCN(C(C)=O)c1cc(O)n(CCCCCCCCC2C(CCCCCCCCN3C(=O)C=CC3=O)CCC(CCCCCC)C2CCCCCCCC)c1O.
What is the InChIKey of N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(3-hexyl-6-methyl-2-octylcyclohexyl)octyl]acetamide?
The InChIKey is MRXUKAGDJHYYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H135N3O5/c1-7-11-15-19-28-39-49-68-64(45-35-17-13-9-3)53-52-62(5)67(68)48-38-30-22-25-32-42-58-76(63(6)79)71-61-74(82)78(75(71)83)60-44-34-26-23-31-41-51-70-66(47-37-27-21-24-33-43-59-77-72(80)56-57-73(77)81)55-54-65(46-36-18-14-10-4)69(70)50-40-29-20-16-12-8-2/h56-57,61-62,64-70,82-83H,7-55,58-60H2,1-6H3.
What are the key properties of N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(3-hexyl-6-methyl-2-octylcyclohexyl)octyl]acetamide?
N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(3-hexyl-6-methyl-2-octylcyclohexyl)octyl]acetamide has a molecular weight of 1158.92 g/mol, XLogP of 22.35, 52 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(3-hexyl-6-methyl-2-octylcyclohexyl)octyl]acetamide is sourced from PubChem (CID 123823165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).