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

C57H99N3O5 — CID 123769064

IUPACN-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-2-methyl-N-nonylprop-2-enamide
SMILESC=C(C)C(=O)N(CCCCCCCCC)c1cc(O)n(CCCCCCCCC2C(CCCCCCCCN3C(=O)C=CC3=O)CCC(CCCCCC)C2CCCCCCCC)c1O
InChIInChI=1S/C57H99N3O5/c1-6-9-12-15-19-25-32-43-58(56(64)47(4)5)52-46-55(63)60(57(52)65)45-34-27-21-18-24-31-38-51-49(36-29-22-17-20-26-33-44-59-53(61)41-42-54(59)62)40-39-48(35-28-14-11-8-3)50(51)37-30-23-16-13-10-7-2/h41-42,46,48-51,63,65H,4,6-40,43-45H2,1-3,5H3
InChIKeyKZOOFFNZILEYCD-UHFFFAOYSA-N
MW906.43 g/mol
LogP15.93
Rot. Bonds40

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

N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-2-methyl-N-nonylprop-2-enamide (PubChem CID 123769064) has the molecular formula C57H99N3O5 and a molecular weight of 906.43 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]-2-methyl-N-nonylprop-2-enamide.

Molecular Properties

Compound NameN-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-2-methyl-N-nonylprop-2-enamide
PubChem CID123769064
Molecular FormulaC57H99N3O5
Molecular Weight906.43 g/mol
Exact Mass905.76
IUPAC NameN-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-2-methyl-N-nonylprop-2-enamide
SMILESC=C(C)C(=O)N(CCCCCCCCC)c1cc(O)n(CCCCCCCCC2C(CCCCCCCCN3C(=O)C=CC3=O)CCC(CCCCCC)C2CCCCCCCC)c1O
InChIInChI=1S/C57H99N3O5/c1-6-9-12-15-19-25-32-43-58(56(64)47(4)5)52-46-55(63)60(57(52)65)45-34-27-21-18-24-31-38-51-49(36-29-22-17-20-26-33-44-59-53(61)41-42-54(59)62)40-39-48(35-28-14-11-8-3)50(51)37-30-23-16-13-10-7-2/h41-42,46,48-51,63,65H,4,6-40,43-45H2,1-3,5H3
InChIKeyKZOOFFNZILEYCD-UHFFFAOYSA-N
XLogP15.93
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.43
LogP ≤ 515.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-dihydroxypyrrol-3-yl]-2-methyl-N-nonylprop-2-enamide?
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]-2-methyl-N-nonylprop-2-enamide (CID 123769064) is N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-2-methyl-N-nonylprop-2-enamide.
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]-2-methyl-N-nonylprop-2-enamide?
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]-2-methyl-N-nonylprop-2-enamide is C=C(C)C(=O)N(CCCCCCCCC)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]-2-methyl-N-nonylprop-2-enamide?
The InChIKey is KZOOFFNZILEYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H99N3O5/c1-6-9-12-15-19-25-32-43-58(56(64)47(4)5)52-46-55(63)60(57(52)65)45-34-27-21-18-24-31-38-51-49(36-29-22-17-20-26-33-44-59-53(61)41-42-54(59)62)40-39-48(35-28-14-11-8-3)50(51)37-30-23-16-13-10-7-2/h41-42,46,48-51,63,65H,4,6-40,43-45H2,1-3,5H3.
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]-2-methyl-N-nonylprop-2-enamide?
N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-2-methyl-N-nonylprop-2-enamide has a molecular weight of 906.43 g/mol, XLogP of 15.93, 40 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]-2-methyl-N-nonylprop-2-enamide is sourced from PubChem (CID 123769064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).