N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dipropylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(7-ethyl-1-octyl-2-propyl-3-bicyclo[4.1.0]heptanyl)octyl]-3-phenylprop-2-enamide

C73H119N3O5 — CID 91242983

IUPACN-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dipropylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(7-ethyl-1-octyl-2-propyl-3-bicyclo[4.1.0]heptanyl)octyl]-3-phenylprop-2-enamide
SMILESCCCCCCCCC12C(CCC)C(CCCCCCCCN(C(=O)C=Cc3ccccc3)c3cc(O)n(CCCCCCCCC4C(CCCCCCCCN5C(=O)C=CC5=O)CCC(CCC)C4CCC)c3O)CCC1C2CC
InChIInChI=1S/C73H119N3O5/c1-6-11-12-13-23-33-53-73-64(10-5)66(73)49-48-61(65(73)39-9-4)43-31-21-15-17-24-34-54-74(68(77)50-45-58-40-28-27-29-41-58)67-57-71(80)76(72(67)81)56-36-26-19-16-22-32-44-63-60(47-46-59(37-7-2)62(63)38-8-3)42-30-20-14-18-25-35-55-75-69(78)51-52-70(75)79/h27-29,40-41,45,50-52,57,59-66,80-81H,6-26,30-39,42-44,46-49,53-56H2,1-5H3
InChIKeyOUHAIOVWWOBSTD-UHFFFAOYSA-N
MW1118.77 g/mol
LogP20.14
Rot. Bonds44

About N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dipropylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(7-ethyl-1-octyl-2-propyl-3-bicyclo[4.1.0]heptanyl)octyl]-3-phenylprop-2-enamide

N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dipropylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(7-ethyl-1-octyl-2-propyl-3-bicyclo[4.1.0]heptanyl)octyl]-3-phenylprop-2-enamide (PubChem CID 91242983) has the molecular formula C73H119N3O5 and a molecular weight of 1118.77 g/mol. Its IUPAC name is N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dipropylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(7-ethyl-1-octyl-2-propyl-3-bicyclo[4.1.0]heptanyl)octyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dipropylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(7-ethyl-1-octyl-2-propyl-3-bicyclo[4.1.0]heptanyl)octyl]-3-phenylprop-2-enamide
PubChem CID91242983
Molecular FormulaC73H119N3O5
Molecular Weight1118.77 g/mol
Exact Mass1117.91
IUPAC NameN-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dipropylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(7-ethyl-1-octyl-2-propyl-3-bicyclo[4.1.0]heptanyl)octyl]-3-phenylprop-2-enamide
SMILESCCCCCCCCC12C(CCC)C(CCCCCCCCN(C(=O)C=Cc3ccccc3)c3cc(O)n(CCCCCCCCC4C(CCCCCCCCN5C(=O)C=CC5=O)CCC(CCC)C4CCC)c3O)CCC1C2CC
InChIInChI=1S/C73H119N3O5/c1-6-11-12-13-23-33-53-73-64(10-5)66(73)49-48-61(65(73)39-9-4)43-31-21-15-17-24-34-54-74(68(77)50-45-58-40-28-27-29-41-58)67-57-71(80)76(72(67)81)56-36-26-19-16-22-32-44-63-60(47-46-59(37-7-2)62(63)38-8-3)42-30-20-14-18-25-35-55-75-69(78)51-52-70(75)79/h27-29,40-41,45,50-52,57,59-66,80-81H,6-26,30-39,42-44,46-49,53-56H2,1-5H3
InChIKeyOUHAIOVWWOBSTD-UHFFFAOYSA-N
XLogP20.14
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001118.77
LogP ≤ 520.14
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'}

Analyze N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dipropylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(7-ethyl-1-octyl-2-propyl-3-bicyclo[4.1.0]heptanyl)octyl]-3-phenylprop-2-enamide 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]-2,3-dipropylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(7-ethyl-1-octyl-2-propyl-3-bicyclo[4.1.0]heptanyl)octyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dipropylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(7-ethyl-1-octyl-2-propyl-3-bicyclo[4.1.0]heptanyl)octyl]-3-phenylprop-2-enamide (CID 91242983) is N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dipropylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(7-ethyl-1-octyl-2-propyl-3-bicyclo[4.1.0]heptanyl)octyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dipropylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(7-ethyl-1-octyl-2-propyl-3-bicyclo[4.1.0]heptanyl)octyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dipropylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(7-ethyl-1-octyl-2-propyl-3-bicyclo[4.1.0]heptanyl)octyl]-3-phenylprop-2-enamide is CCCCCCCCC12C(CCC)C(CCCCCCCCN(C(=O)C=Cc3ccccc3)c3cc(O)n(CCCCCCCCC4C(CCCCCCCCN5C(=O)C=CC5=O)CCC(CCC)C4CCC)c3O)CCC1C2CC.
What is the InChIKey of N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dipropylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(7-ethyl-1-octyl-2-propyl-3-bicyclo[4.1.0]heptanyl)octyl]-3-phenylprop-2-enamide?
The InChIKey is OUHAIOVWWOBSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H119N3O5/c1-6-11-12-13-23-33-53-73-64(10-5)66(73)49-48-61(65(73)39-9-4)43-31-21-15-17-24-34-54-74(68(77)50-45-58-40-28-27-29-41-58)67-57-71(80)76(72(67)81)56-36-26-19-16-22-32-44-63-60(47-46-59(37-7-2)62(63)38-8-3)42-30-20-14-18-25-35-55-75-69(78)51-52-70(75)79/h27-29,40-41,45,50-52,57,59-66,80-81H,6-26,30-39,42-44,46-49,53-56H2,1-5H3.
What are the key properties of N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dipropylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(7-ethyl-1-octyl-2-propyl-3-bicyclo[4.1.0]heptanyl)octyl]-3-phenylprop-2-enamide?
N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dipropylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(7-ethyl-1-octyl-2-propyl-3-bicyclo[4.1.0]heptanyl)octyl]-3-phenylprop-2-enamide has a molecular weight of 1118.77 g/mol, XLogP of 20.14, 44 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]-2,3-dipropylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(7-ethyl-1-octyl-2-propyl-3-bicyclo[4.1.0]heptanyl)octyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 91242983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).