N-[1-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-[6-[8-[[1-[6-(2,5-dioxopyrrol-1-yl)-2,2,4-trimethylhexyl]-2,5-dihydroxypyrrol-3-yl]-propanoylamino]octyl]-3-hexyl-2-octylcyclohexyl]octyl]propanamide

C73H120N6O10 — CID 123679551

IUPACN-[1-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-[6-[8-[[1-[6-(2,5-dioxopyrrol-1-yl)-2,2,4-trimethylhexyl]-2,5-dihydroxypyrrol-3-yl]-propanoylamino]octyl]-3-hexyl-2-octylcyclohexyl]octyl]propanamide
SMILESCCCCCCCCC1C(CCCCCC)CCC(CCCCCCCCN(C(=O)CC)c2cc(O)n(CC(C)(C)CC(C)CCN3C(=O)C=CC3=O)c2O)C1CCCCCCCCN(C(=O)CC)c1cc(O)n(CCCC(C)CN2C(=O)C=CC2=O)c1O
InChIInChI=1S/C73H120N6O10/c1-9-13-15-17-23-29-37-59-57(35-27-16-14-10-2)39-40-58(60(59)38-30-24-19-21-26-31-46-74(63(80)11-3)61-50-69(86)77(71(61)88)48-33-34-56(6)53-78-67(84)43-44-68(78)85)36-28-22-18-20-25-32-47-75(64(81)12-4)62-51-70(87)79(72(62)89)54-73(7,8)52-55(5)45-49-76-65(82)41-42-66(76)83/h41-44,50-51,55-60,86-89H,9-40,45-49,52-54H2,1-8H3
InChIKeyHHGLCYQOKYNMBI-UHFFFAOYSA-N
MW1241.79 g/mol
LogP16.45
Rot. Bonds47

About N-[1-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-[6-[8-[[1-[6-(2,5-dioxopyrrol-1-yl)-2,2,4-trimethylhexyl]-2,5-dihydroxypyrrol-3-yl]-propanoylamino]octyl]-3-hexyl-2-octylcyclohexyl]octyl]propanamide

N-[1-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-[6-[8-[[1-[6-(2,5-dioxopyrrol-1-yl)-2,2,4-trimethylhexyl]-2,5-dihydroxypyrrol-3-yl]-propanoylamino]octyl]-3-hexyl-2-octylcyclohexyl]octyl]propanamide (PubChem CID 123679551) has the molecular formula C73H120N6O10 and a molecular weight of 1241.79 g/mol. Its IUPAC name is N-[1-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-[6-[8-[[1-[6-(2,5-dioxopyrrol-1-yl)-2,2,4-trimethylhexyl]-2,5-dihydroxypyrrol-3-yl]-propanoylamino]octyl]-3-hexyl-2-octylcyclohexyl]octyl]propanamide.

Molecular Properties

Compound NameN-[1-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-[6-[8-[[1-[6-(2,5-dioxopyrrol-1-yl)-2,2,4-trimethylhexyl]-2,5-dihydroxypyrrol-3-yl]-propanoylamino]octyl]-3-hexyl-2-octylcyclohexyl]octyl]propanamide
PubChem CID123679551
Molecular FormulaC73H120N6O10
Molecular Weight1241.79 g/mol
Exact Mass1240.91
IUPAC NameN-[1-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-[6-[8-[[1-[6-(2,5-dioxopyrrol-1-yl)-2,2,4-trimethylhexyl]-2,5-dihydroxypyrrol-3-yl]-propanoylamino]octyl]-3-hexyl-2-octylcyclohexyl]octyl]propanamide
SMILESCCCCCCCCC1C(CCCCCC)CCC(CCCCCCCCN(C(=O)CC)c2cc(O)n(CC(C)(C)CC(C)CCN3C(=O)C=CC3=O)c2O)C1CCCCCCCCN(C(=O)CC)c1cc(O)n(CCCC(C)CN2C(=O)C=CC2=O)c1O
InChIInChI=1S/C73H120N6O10/c1-9-13-15-17-23-29-37-59-57(35-27-16-14-10-2)39-40-58(60(59)38-30-24-19-21-26-31-46-74(63(80)11-3)61-50-69(86)77(71(61)88)48-33-34-56(6)53-78-67(84)43-44-68(78)85)36-28-22-18-20-25-32-47-75(64(81)12-4)62-51-70(87)79(72(62)89)54-73(7,8)52-55(5)45-49-76-65(82)41-42-66(76)83/h41-44,50-51,55-60,86-89H,9-40,45-49,52-54H2,1-8H3
InChIKeyHHGLCYQOKYNMBI-UHFFFAOYSA-N
XLogP16.45
TPSA206.16 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds47
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001241.79
LogP ≤ 516.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[1-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-[6-[8-[[1-[6-(2,5-dioxopyrrol-1-yl)-2,2,4-trimethylhexyl]-2,5-dihydroxypyrrol-3-yl]-propanoylamino]octyl]-3-hexyl-2-octylcyclohexyl]octyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-[6-[8-[[1-[6-(2,5-dioxopyrrol-1-yl)-2,2,4-trimethylhexyl]-2,5-dihydroxypyrrol-3-yl]-propanoylamino]octyl]-3-hexyl-2-octylcyclohexyl]octyl]propanamide?
The IUPAC name of N-[1-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-[6-[8-[[1-[6-(2,5-dioxopyrrol-1-yl)-2,2,4-trimethylhexyl]-2,5-dihydroxypyrrol-3-yl]-propanoylamino]octyl]-3-hexyl-2-octylcyclohexyl]octyl]propanamide (CID 123679551) is N-[1-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-[6-[8-[[1-[6-(2,5-dioxopyrrol-1-yl)-2,2,4-trimethylhexyl]-2,5-dihydroxypyrrol-3-yl]-propanoylamino]octyl]-3-hexyl-2-octylcyclohexyl]octyl]propanamide.
What is the SMILES notation for N-[1-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-[6-[8-[[1-[6-(2,5-dioxopyrrol-1-yl)-2,2,4-trimethylhexyl]-2,5-dihydroxypyrrol-3-yl]-propanoylamino]octyl]-3-hexyl-2-octylcyclohexyl]octyl]propanamide?
The canonical SMILES for N-[1-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-[6-[8-[[1-[6-(2,5-dioxopyrrol-1-yl)-2,2,4-trimethylhexyl]-2,5-dihydroxypyrrol-3-yl]-propanoylamino]octyl]-3-hexyl-2-octylcyclohexyl]octyl]propanamide is CCCCCCCCC1C(CCCCCC)CCC(CCCCCCCCN(C(=O)CC)c2cc(O)n(CC(C)(C)CC(C)CCN3C(=O)C=CC3=O)c2O)C1CCCCCCCCN(C(=O)CC)c1cc(O)n(CCCC(C)CN2C(=O)C=CC2=O)c1O.
What is the InChIKey of N-[1-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-[6-[8-[[1-[6-(2,5-dioxopyrrol-1-yl)-2,2,4-trimethylhexyl]-2,5-dihydroxypyrrol-3-yl]-propanoylamino]octyl]-3-hexyl-2-octylcyclohexyl]octyl]propanamide?
The InChIKey is HHGLCYQOKYNMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H120N6O10/c1-9-13-15-17-23-29-37-59-57(35-27-16-14-10-2)39-40-58(60(59)38-30-24-19-21-26-31-46-74(63(80)11-3)61-50-69(86)77(71(61)88)48-33-34-56(6)53-78-67(84)43-44-68(78)85)36-28-22-18-20-25-32-47-75(64(81)12-4)62-51-70(87)79(72(62)89)54-73(7,8)52-55(5)45-49-76-65(82)41-42-66(76)83/h41-44,50-51,55-60,86-89H,9-40,45-49,52-54H2,1-8H3.
What are the key properties of N-[1-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-[6-[8-[[1-[6-(2,5-dioxopyrrol-1-yl)-2,2,4-trimethylhexyl]-2,5-dihydroxypyrrol-3-yl]-propanoylamino]octyl]-3-hexyl-2-octylcyclohexyl]octyl]propanamide?
N-[1-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-[6-[8-[[1-[6-(2,5-dioxopyrrol-1-yl)-2,2,4-trimethylhexyl]-2,5-dihydroxypyrrol-3-yl]-propanoylamino]octyl]-3-hexyl-2-octylcyclohexyl]octyl]propanamide has a molecular weight of 1241.79 g/mol, XLogP of 16.45, 47 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-[6-[8-[[1-[6-(2,5-dioxopyrrol-1-yl)-2,2,4-trimethylhexyl]-2,5-dihydroxypyrrol-3-yl]-propanoylamino]octyl]-3-hexyl-2-octylcyclohexyl]octyl]propanamide is sourced from PubChem (CID 123679551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).