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]benzamide

C80H137N3O5 — CID 123292058

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]benzamide
SMILESCCCCCCCCC1C(CCCCCC)CCC(C)C1CCCCCCCCN(C(=O)c1ccccc1)c1cc(O)n(CCCCCCCCC2C(CCCCCCCCN3C(=O)C=CC3=O)CCC(CCCCCC)C2CCCCCCCC)c1O
InChIInChI=1S/C80H137N3O5/c1-6-10-14-18-27-41-53-72-67(47-35-16-12-8-3)57-56-66(5)71(72)52-40-29-21-24-31-44-62-81(79(87)70-50-38-34-39-51-70)75-65-78(86)83(80(75)88)64-46-33-25-22-30-43-55-74-69(49-37-26-20-23-32-45-63-82-76(84)60-61-77(82)85)59-58-68(48-36-17-13-9-4)73(74)54-42-28-19-15-11-7-2/h34,38-39,50-51,60-61,65-69,71-74,86,88H,6-33,35-37,40-49,52-59,62-64H2,1-5H3
InChIKeyJXVSQIAVEMQEQY-UHFFFAOYSA-N
MW1220.99 g/mol
LogP23.64
Rot. Bonds53

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]benzamide

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]benzamide (PubChem CID 123292058) has the molecular formula C80H137N3O5 and a molecular weight of 1220.99 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]benzamide.

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]benzamide
PubChem CID123292058
Molecular FormulaC80H137N3O5
Molecular Weight1220.99 g/mol
Exact Mass1220.06
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]benzamide
SMILESCCCCCCCCC1C(CCCCCC)CCC(C)C1CCCCCCCCN(C(=O)c1ccccc1)c1cc(O)n(CCCCCCCCC2C(CCCCCCCCN3C(=O)C=CC3=O)CCC(CCCCCC)C2CCCCCCCC)c1O
InChIInChI=1S/C80H137N3O5/c1-6-10-14-18-27-41-53-72-67(47-35-16-12-8-3)57-56-66(5)71(72)52-40-29-21-24-31-44-62-81(79(87)70-50-38-34-39-51-70)75-65-78(86)83(80(75)88)64-46-33-25-22-30-43-55-74-69(49-37-26-20-23-32-45-63-82-76(84)60-61-77(82)85)59-58-68(48-36-17-13-9-4)73(74)54-42-28-19-15-11-7-2/h34,38-39,50-51,60-61,65-69,71-74,86,88H,6-33,35-37,40-49,52-59,62-64H2,1-5H3
InChIKeyJXVSQIAVEMQEQY-UHFFFAOYSA-N
XLogP23.64
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds53
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001220.99
LogP ≤ 523.64
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]benzamide 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]benzamide?
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]benzamide (CID 123292058) 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]benzamide.
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]benzamide?
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]benzamide is CCCCCCCCC1C(CCCCCC)CCC(C)C1CCCCCCCCN(C(=O)c1ccccc1)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]benzamide?
The InChIKey is JXVSQIAVEMQEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H137N3O5/c1-6-10-14-18-27-41-53-72-67(47-35-16-12-8-3)57-56-66(5)71(72)52-40-29-21-24-31-44-62-81(79(87)70-50-38-34-39-51-70)75-65-78(86)83(80(75)88)64-46-33-25-22-30-43-55-74-69(49-37-26-20-23-32-45-63-82-76(84)60-61-77(82)85)59-58-68(48-36-17-13-9-4)73(74)54-42-28-19-15-11-7-2/h34,38-39,50-51,60-61,65-69,71-74,86,88H,6-33,35-37,40-49,52-59,62-64H2,1-5H3.
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]benzamide?
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]benzamide has a molecular weight of 1220.99 g/mol, XLogP of 23.64, 53 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]benzamide is sourced from PubChem (CID 123292058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).