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]-2-methylprop-2-enamide

C77H137N3O5 — CID 123296091

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]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)N(CCCCCCCCC1C(C)CCC(CCCCCC)C1CCCCCCCC)c1cc(O)n(CCCCCCCCC2C(CCCCCCCCN3C(=O)C=CC3=O)CCC(CCCCCC)C2CCCCCCCC)c1O
InChIInChI=1S/C77H137N3O5/c1-8-12-16-20-29-40-50-69-65(46-36-18-14-10-3)54-53-64(7)68(69)49-39-31-23-26-33-43-59-78(76(84)63(5)6)72-62-75(83)80(77(72)85)61-45-35-27-24-32-42-52-71-67(48-38-28-22-25-34-44-60-79-73(81)57-58-74(79)82)56-55-66(47-37-19-15-11-4)70(71)51-41-30-21-17-13-9-2/h57-58,62,64-71,83,85H,5,8-56,59-61H2,1-4,6-7H3
InChIKeyBVPZZYBBFHFVLD-UHFFFAOYSA-N
MW1184.96 g/mol
LogP22.90
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]-2-methylprop-2-enamide

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]-2-methylprop-2-enamide (PubChem CID 123296091) has the molecular formula C77H137N3O5 and a molecular weight of 1184.96 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]-2-methylprop-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]-N-[8-(3-hexyl-6-methyl-2-octylcyclohexyl)octyl]-2-methylprop-2-enamide
PubChem CID123296091
Molecular FormulaC77H137N3O5
Molecular Weight1184.96 g/mol
Exact Mass1184.06
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]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)N(CCCCCCCCC1C(C)CCC(CCCCCC)C1CCCCCCCC)c1cc(O)n(CCCCCCCCC2C(CCCCCCCCN3C(=O)C=CC3=O)CCC(CCCCCC)C2CCCCCCCC)c1O
InChIInChI=1S/C77H137N3O5/c1-8-12-16-20-29-40-50-69-65(46-36-18-14-10-3)54-53-64(7)68(69)49-39-31-23-26-33-43-59-78(76(84)63(5)6)72-62-75(83)80(77(72)85)61-45-35-27-24-32-42-52-71-67(48-38-28-22-25-34-44-60-79-73(81)57-58-74(79)82)56-55-66(47-37-19-15-11-4)70(71)51-41-30-21-17-13-9-2/h57-58,62,64-71,83,85H,5,8-56,59-61H2,1-4,6-7H3
InChIKeyBVPZZYBBFHFVLD-UHFFFAOYSA-N
XLogP22.90
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds53
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001184.96
LogP ≤ 522.90
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]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(3-hexyl-6-methyl-2-octylcyclohexyl)octyl]-2-methylprop-2-enamide with MolForge

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Related Compounds

N-(1-butyl-2,5-dihydroxypyrrol-3-yl)-N-[8-(3,4-diethyl-2-propylcyclohexyl)octyl]-2-methylprop-2-enamide
CID 90698509
N-[8-[2-[8-[acetyl-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-pentylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide
CID 90749756
N-[8-[2-[8-[[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dihexylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-propylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-2-methylprop-2-enamide
CID 90784418
N-[1-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]-2,5-dihydroxypyrrol-3-yl]-N-pentylpropanamide
CID 90795365
N-cyclohexyl-N-[1-[[3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2,5-dihydroxypyrrol-1-yl]methyl]-2,5-dihydroxypyrrol-3-yl]-2-methylpropanamide
CID 91096910
N-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3-methyl-5-propan-2-ylphenyl]methyl]-2-methyl-6-propan-2-ylphenyl]-2,5-dihydroxypyrrol-3-yl]-N-methylpropanamide
CID 91195249
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
N-[8-(2-butyl-4-ethyl-3-propylcyclohexyl)octyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)acetamide
CID 91437620
N-[2,5-dihydroxy-1-[2,2,4-trimethyl-6-(4-oxo-2,7-dihydro-1,3-oxazepin-3-yl)hexyl]pyrrol-3-yl]-N-octylpropanamide
CID 91592458
N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-[2-[8-[[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]octyl]-4-hexyl-3-octylcyclohexyl]octyl]-2-methylprop-2-enamide
CID 123240714
N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-nonylacetamide
CID 123244491
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

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]-2-methylprop-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]-N-[8-(3-hexyl-6-methyl-2-octylcyclohexyl)octyl]-2-methylprop-2-enamide (CID 123296091) 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]-2-methylprop-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]-N-[8-(3-hexyl-6-methyl-2-octylcyclohexyl)octyl]-2-methylprop-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]-N-[8-(3-hexyl-6-methyl-2-octylcyclohexyl)octyl]-2-methylprop-2-enamide is C=C(C)C(=O)N(CCCCCCCCC1C(C)CCC(CCCCCC)C1CCCCCCCC)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]-2-methylprop-2-enamide?
The InChIKey is BVPZZYBBFHFVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H137N3O5/c1-8-12-16-20-29-40-50-69-65(46-36-18-14-10-3)54-53-64(7)68(69)49-39-31-23-26-33-43-59-78(76(84)63(5)6)72-62-75(83)80(77(72)85)61-45-35-27-24-32-42-52-71-67(48-38-28-22-25-34-44-60-79-73(81)57-58-74(79)82)56-55-66(47-37-19-15-11-4)70(71)51-41-30-21-17-13-9-2/h57-58,62,64-71,83,85H,5,8-56,59-61H2,1-4,6-7H3.
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]-2-methylprop-2-enamide?
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]-2-methylprop-2-enamide has a molecular weight of 1184.96 g/mol, XLogP of 22.90, 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]-2-methylprop-2-enamide is sourced from PubChem (CID 123296091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).