N-[6-[acetyl-(2,5-dihydroxy-1-methylpyrrol-3-yl)amino]-3,5,5-trimethylhexyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide

C62H105N5O8 — CID 123856419

IUPACN-[6-[acetyl-(2,5-dihydroxy-1-methylpyrrol-3-yl)amino]-3,5,5-trimethylhexyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide
SMILESCCCCCCCCC1C(CCCCCC)CCC(CCCCCCCCN2C(=O)C=CC2=O)C1CCCCCCCCn1c(O)cc(N(CCC(C)CC(C)(C)CN(C(C)=O)c2cc(O)n(C)c2O)C(C)=O)c1O
InChIInChI=1S/C62H105N5O8/c1-9-11-13-15-21-27-33-52-50(31-25-14-12-10-2)35-36-51(32-26-20-16-18-23-29-40-65-56(70)37-38-57(65)71)53(52)34-28-22-17-19-24-30-41-66-59(73)44-55(61(66)75)64(48(4)68)42-39-47(3)45-62(6,7)46-67(49(5)69)54-43-58(72)63(8)60(54)74/h37-38,43-44,47,50-53,72-75H,9-36,39-42,45-46H2,1-8H3
InChIKeyQDRSEFIBUVZKGV-UHFFFAOYSA-N
MW1048.55 g/mol
LogP14.86
Rot. Bonds39

About N-[6-[acetyl-(2,5-dihydroxy-1-methylpyrrol-3-yl)amino]-3,5,5-trimethylhexyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide

N-[6-[acetyl-(2,5-dihydroxy-1-methylpyrrol-3-yl)amino]-3,5,5-trimethylhexyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide (PubChem CID 123856419) has the molecular formula C62H105N5O8 and a molecular weight of 1048.55 g/mol. Its IUPAC name is N-[6-[acetyl-(2,5-dihydroxy-1-methylpyrrol-3-yl)amino]-3,5,5-trimethylhexyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide.

Molecular Properties

Compound NameN-[6-[acetyl-(2,5-dihydroxy-1-methylpyrrol-3-yl)amino]-3,5,5-trimethylhexyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide
PubChem CID123856419
Molecular FormulaC62H105N5O8
Molecular Weight1048.55 g/mol
Exact Mass1047.80
IUPAC NameN-[6-[acetyl-(2,5-dihydroxy-1-methylpyrrol-3-yl)amino]-3,5,5-trimethylhexyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide
SMILESCCCCCCCCC1C(CCCCCC)CCC(CCCCCCCCN2C(=O)C=CC2=O)C1CCCCCCCCn1c(O)cc(N(CCC(C)CC(C)(C)CN(C(C)=O)c2cc(O)n(C)c2O)C(C)=O)c1O
InChIInChI=1S/C62H105N5O8/c1-9-11-13-15-21-27-33-52-50(31-25-14-12-10-2)35-36-51(32-26-20-16-18-23-29-40-65-56(70)37-38-57(65)71)53(52)34-28-22-17-19-24-30-41-66-59(73)44-55(61(66)75)64(48(4)68)42-39-47(3)45-62(6,7)46-67(49(5)69)54-43-58(72)63(8)60(54)74/h37-38,43-44,47,50-53,72-75H,9-36,39-42,45-46H2,1-8H3
InChIKeyQDRSEFIBUVZKGV-UHFFFAOYSA-N
XLogP14.86
TPSA168.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds39
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001048.55
LogP ≤ 514.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[6-[acetyl-(2,5-dihydroxy-1-methylpyrrol-3-yl)amino]-3,5,5-trimethylhexyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide with MolForge

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Related Compounds

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-[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
1-[7-[2-[7-(2,5-dioxopyrrol-1-yl)heptyl]-4-heptyl-3-nonylcyclohexyl]heptyl]pyrrole-2,5-dione
CID 164776468
1-[8-[2-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-4-octylcyclohexyl]octyl]pyrrole-2,5-dione
CID 170380794
6-[8-[2-[7-(2,5-dioxopyrrol-1-yl)heptyl]-4-hexyl-3-octylcyclohexyl]octyl]-2-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 153452394
N-butyl-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dioxopyrrolidin-3-yl]acetamide
CID 58319804
N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dioxopyrrolidin-3-yl]-N-hexylbenzamide
CID 118919564
N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dioxopyrrolidin-3-yl]-N-[10-[8-[[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dioxopyrrolidin-3-yl]-(2-methylprop-2-enoyl)amino]octyl]-13-hexyl-9-methyldocosyl]-2-methylprop-2-enamide
CID 89101985
1-hexadecylpyrrole-2,5-dione
CID 4526314
1-[6-[3-[(E)-dodec-1-enyl]-2,5-dihydroxypyrrol-1-yl]-4-methylhexyl]pyrrole-2,5-dione
CID 123300159
1-(9,10-dimethyloctadecyl)pyrrole-2,5-dione
CID 129182834
1-(4-methyldodecyl)pyrrole-2,5-dione
CID 70003100

Frequently Asked Questions

What is the IUPAC name of N-[6-[acetyl-(2,5-dihydroxy-1-methylpyrrol-3-yl)amino]-3,5,5-trimethylhexyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide?
The IUPAC name of N-[6-[acetyl-(2,5-dihydroxy-1-methylpyrrol-3-yl)amino]-3,5,5-trimethylhexyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide (CID 123856419) is N-[6-[acetyl-(2,5-dihydroxy-1-methylpyrrol-3-yl)amino]-3,5,5-trimethylhexyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide.
What is the SMILES notation for N-[6-[acetyl-(2,5-dihydroxy-1-methylpyrrol-3-yl)amino]-3,5,5-trimethylhexyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide?
The canonical SMILES for N-[6-[acetyl-(2,5-dihydroxy-1-methylpyrrol-3-yl)amino]-3,5,5-trimethylhexyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide is CCCCCCCCC1C(CCCCCC)CCC(CCCCCCCCN2C(=O)C=CC2=O)C1CCCCCCCCn1c(O)cc(N(CCC(C)CC(C)(C)CN(C(C)=O)c2cc(O)n(C)c2O)C(C)=O)c1O.
What is the InChIKey of N-[6-[acetyl-(2,5-dihydroxy-1-methylpyrrol-3-yl)amino]-3,5,5-trimethylhexyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide?
The InChIKey is QDRSEFIBUVZKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H105N5O8/c1-9-11-13-15-21-27-33-52-50(31-25-14-12-10-2)35-36-51(32-26-20-16-18-23-29-40-65-56(70)37-38-57(65)71)53(52)34-28-22-17-19-24-30-41-66-59(73)44-55(61(66)75)64(48(4)68)42-39-47(3)45-62(6,7)46-67(49(5)69)54-43-58(72)63(8)60(54)74/h37-38,43-44,47,50-53,72-75H,9-36,39-42,45-46H2,1-8H3.
What are the key properties of N-[6-[acetyl-(2,5-dihydroxy-1-methylpyrrol-3-yl)amino]-3,5,5-trimethylhexyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide?
N-[6-[acetyl-(2,5-dihydroxy-1-methylpyrrol-3-yl)amino]-3,5,5-trimethylhexyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide has a molecular weight of 1048.55 g/mol, XLogP of 14.86, 39 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[acetyl-(2,5-dihydroxy-1-methylpyrrol-3-yl)amino]-3,5,5-trimethylhexyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide is sourced from PubChem (CID 123856419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).