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

C50H87N3O5 — CID 58319804

IUPACN-butyl-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dioxopyrrolidin-3-yl]acetamide
SMILESCCCCCCCCC1C(CCCCCC)CCC(CCCCCCCCN2C(=O)C=CC2=O)C1CCCCCCCCN1C(=O)CC(N(CCCC)C(C)=O)C1=O
InChIInChI=1S/C50H87N3O5/c1-5-8-11-13-19-25-31-44-42(29-23-12-9-6-2)33-34-43(30-24-18-14-16-21-27-38-52-47(55)35-36-48(52)56)45(44)32-26-20-15-17-22-28-39-53-49(57)40-46(50(53)58)51(41(4)54)37-10-7-3/h35-36,42-46H,5-34,37-40H2,1-4H3
InChIKeyJOFCNEJTSCIECZ-UHFFFAOYSA-N
MW810.26 g/mol
LogP12.13
Rot. Bonds34

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

N-butyl-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dioxopyrrolidin-3-yl]acetamide (PubChem CID 58319804) has the molecular formula C50H87N3O5 and a molecular weight of 810.26 g/mol. Its IUPAC name is N-butyl-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dioxopyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-butyl-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dioxopyrrolidin-3-yl]acetamide
PubChem CID58319804
Molecular FormulaC50H87N3O5
Molecular Weight810.26 g/mol
Exact Mass809.66
IUPAC NameN-butyl-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dioxopyrrolidin-3-yl]acetamide
SMILESCCCCCCCCC1C(CCCCCC)CCC(CCCCCCCCN2C(=O)C=CC2=O)C1CCCCCCCCN1C(=O)CC(N(CCCC)C(C)=O)C1=O
InChIInChI=1S/C50H87N3O5/c1-5-8-11-13-19-25-31-44-42(29-23-12-9-6-2)33-34-43(30-24-18-14-16-21-27-38-52-47(55)35-36-48(52)56)45(44)32-26-20-15-17-22-28-39-53-49(57)40-46(50(53)58)51(41(4)54)37-10-7-3/h35-36,42-46H,5-34,37-40H2,1-4H3
InChIKeyJOFCNEJTSCIECZ-UHFFFAOYSA-N
XLogP12.13
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.26
LogP ≤ 512.13
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-butyl-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dioxopyrrolidin-3-yl]acetamide?
The IUPAC name of N-butyl-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dioxopyrrolidin-3-yl]acetamide (CID 58319804) is N-butyl-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dioxopyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-butyl-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dioxopyrrolidin-3-yl]acetamide?
The canonical SMILES for N-butyl-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dioxopyrrolidin-3-yl]acetamide is CCCCCCCCC1C(CCCCCC)CCC(CCCCCCCCN2C(=O)C=CC2=O)C1CCCCCCCCN1C(=O)CC(N(CCCC)C(C)=O)C1=O.
What is the InChIKey of N-butyl-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dioxopyrrolidin-3-yl]acetamide?
The InChIKey is JOFCNEJTSCIECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H87N3O5/c1-5-8-11-13-19-25-31-44-42(29-23-12-9-6-2)33-34-43(30-24-18-14-16-21-27-38-52-47(55)35-36-48(52)56)45(44)32-26-20-15-17-22-28-39-53-49(57)40-46(50(53)58)51(41(4)54)37-10-7-3/h35-36,42-46H,5-34,37-40H2,1-4H3.
What are the key properties of N-butyl-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dioxopyrrolidin-3-yl]acetamide?
N-butyl-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dioxopyrrolidin-3-yl]acetamide has a molecular weight of 810.26 g/mol, XLogP of 12.13, 34 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dioxopyrrolidin-3-yl]acetamide is sourced from PubChem (CID 58319804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).