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

C29H49N3O5 — CID 91592458

IUPACN-[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
SMILESCCCCCCCCN(C(=O)CC)c1cc(O)n(CC(C)(C)CC(C)CCN2COCC=CC2=O)c1O
InChIInChI=1S/C29H49N3O5/c1-6-8-9-10-11-12-16-31(25(33)7-2)24-19-27(35)32(28(24)36)21-29(4,5)20-23(3)15-17-30-22-37-18-13-14-26(30)34/h13-14,19,23,35-36H,6-12,15-18,20-22H2,1-5H3
InChIKeyVEIGRPYVQZLRPL-UHFFFAOYSA-N
MW519.73 g/mol
LogP5.82
Rot. Bonds16

About 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

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 (PubChem CID 91592458) has the molecular formula C29H49N3O5 and a molecular weight of 519.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID91592458
Molecular FormulaC29H49N3O5
Molecular Weight519.73 g/mol
Exact Mass519.37
IUPAC NameN-[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
SMILESCCCCCCCCN(C(=O)CC)c1cc(O)n(CC(C)(C)CC(C)CCN2COCC=CC2=O)c1O
InChIInChI=1S/C29H49N3O5/c1-6-8-9-10-11-12-16-31(25(33)7-2)24-19-27(35)32(28(24)36)21-29(4,5)20-23(3)15-17-30-22-37-18-13-14-26(30)34/h13-14,19,23,35-36H,6-12,15-18,20-22H2,1-5H3
InChIKeyVEIGRPYVQZLRPL-UHFFFAOYSA-N
XLogP5.82
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.73
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 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-[1-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]-2,5-dihydroxypyrrol-3-yl]-N-pentylpropanamide
CID 90795365
N-[6-[acetyl-(2,5-dihydroxy-1-propylpyrrol-3-yl)amino]-3,5,5-trimethylhexyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)acetamide
CID 91339239
N-[8-(2-butyl-4-ethyl-3-propylcyclohexyl)octyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)acetamide
CID 91437620
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]-2-methylprop-2-enamide
CID 123296091
N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-(3-trimethoxysilylpropyl)propanamide
CID 123407031
N-[8-(6-butyl-3-hexyl-2-octylcyclohexyl)octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide
CID 123431314
N-[8-(6-butyl-3-hexyl-2-octylcyclohexyl)octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-2-methylprop-2-enamide
CID 123747151
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
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]acetamide
CID 123823165
N-[8-(3,6-dihexyl-2-octylcyclohexyl)octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide
CID 123852821

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCN(C(=O)CC)c1cc(O)n(CC(C)(C)CC(C)CCN2COCC=CC2=O)c1O.
What is the InChIKey of 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?
The InChIKey is VEIGRPYVQZLRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N3O5/c1-6-8-9-10-11-12-16-31(25(33)7-2)24-19-27(35)32(28(24)36)21-29(4,5)20-23(3)15-17-30-22-37-18-13-14-26(30)34/h13-14,19,23,35-36H,6-12,15-18,20-22H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 519.73 g/mol, XLogP of 5.82, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91592458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).