N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dioxopyrrolidin-3-yl]-N-hexylbenzamide

C57H93N3O5 — CID 118919564

IUPACN-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dioxopyrrolidin-3-yl]-N-hexylbenzamide
SMILESCCCCCCCCC1C(CCCCCC)CCC(CCCCCCCCN2C(=O)C=CC2=O)C1CCCCCCCCN1C(=O)CC(N(CCCCCC)C(=O)c2ccccc2)C1=O
InChIInChI=1S/C57H93N3O5/c1-4-7-10-13-19-28-37-50-47(33-24-11-8-5-2)39-40-48(34-25-18-14-16-21-31-44-59-53(61)41-42-54(59)62)51(50)38-29-20-15-17-22-32-45-60-55(63)46-52(57(60)65)58(43-30-12-9-6-3)56(64)49-35-26-23-27-36-49/h23,26-27,35-36,41-42,47-48,50-52H,4-22,24-25,28-34,37-40,43-46H2,1-3H3
InChIKeyQYYVFHYEWRRLFO-UHFFFAOYSA-N
MW900.39 g/mol
LogP14.20
Rot. Bonds37

About N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dioxopyrrolidin-3-yl]-N-hexylbenzamide

N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dioxopyrrolidin-3-yl]-N-hexylbenzamide (PubChem CID 118919564) has the molecular formula C57H93N3O5 and a molecular weight of 900.39 g/mol. Its IUPAC name is N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dioxopyrrolidin-3-yl]-N-hexylbenzamide.

Molecular Properties

Compound NameN-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dioxopyrrolidin-3-yl]-N-hexylbenzamide
PubChem CID118919564
Molecular FormulaC57H93N3O5
Molecular Weight900.39 g/mol
Exact Mass899.71
IUPAC NameN-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dioxopyrrolidin-3-yl]-N-hexylbenzamide
SMILESCCCCCCCCC1C(CCCCCC)CCC(CCCCCCCCN2C(=O)C=CC2=O)C1CCCCCCCCN1C(=O)CC(N(CCCCCC)C(=O)c2ccccc2)C1=O
InChIInChI=1S/C57H93N3O5/c1-4-7-10-13-19-28-37-50-47(33-24-11-8-5-2)39-40-48(34-25-18-14-16-21-31-44-59-53(61)41-42-54(59)62)51(50)38-29-20-15-17-22-32-45-60-55(63)46-52(57(60)65)58(43-30-12-9-6-3)56(64)49-35-26-23-27-36-49/h23,26-27,35-36,41-42,47-48,50-52H,4-22,24-25,28-34,37-40,43-46H2,1-3H3
InChIKeyQYYVFHYEWRRLFO-UHFFFAOYSA-N
XLogP14.20
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.39
LogP ≤ 514.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-dioxopyrrolidin-3-yl]-N-hexylbenzamide?
The IUPAC name of N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dioxopyrrolidin-3-yl]-N-hexylbenzamide (CID 118919564) is N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dioxopyrrolidin-3-yl]-N-hexylbenzamide.
What is the SMILES notation for N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dioxopyrrolidin-3-yl]-N-hexylbenzamide?
The canonical SMILES for N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dioxopyrrolidin-3-yl]-N-hexylbenzamide is CCCCCCCCC1C(CCCCCC)CCC(CCCCCCCCN2C(=O)C=CC2=O)C1CCCCCCCCN1C(=O)CC(N(CCCCCC)C(=O)c2ccccc2)C1=O.
What is the InChIKey of N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dioxopyrrolidin-3-yl]-N-hexylbenzamide?
The InChIKey is QYYVFHYEWRRLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H93N3O5/c1-4-7-10-13-19-28-37-50-47(33-24-11-8-5-2)39-40-48(34-25-18-14-16-21-31-44-59-53(61)41-42-54(59)62)51(50)38-29-20-15-17-22-32-45-60-55(63)46-52(57(60)65)58(43-30-12-9-6-3)56(64)49-35-26-23-27-36-49/h23,26-27,35-36,41-42,47-48,50-52H,4-22,24-25,28-34,37-40,43-46H2,1-3H3.
What are the key properties of N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dioxopyrrolidin-3-yl]-N-hexylbenzamide?
N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dioxopyrrolidin-3-yl]-N-hexylbenzamide has a molecular weight of 900.39 g/mol, XLogP of 14.20, 37 rotatable bonds, 0 hydrogen bond donors, and 5 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-dioxopyrrolidin-3-yl]-N-hexylbenzamide is sourced from PubChem (CID 118919564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).