N-[[[4,6-di(imidazol-1-yl)-2-methyloctanoyl]amino]methyl]-4,6-di(imidazol-1-yl)-2-methyloctanamide

C31H46N10O2 — CID 176729128

IUPACN-[[[4,6-di(imidazol-1-yl)-2-methyloctanoyl]amino]methyl]-4,6-di(imidazol-1-yl)-2-methyloctanamide
SMILESCCC(CC(CC(C)C(=O)NCNC(=O)C(C)CC(CC(CC)n1ccnc1)n1ccnc1)n1ccnc1)n1ccnc1
InChIInChI=1S/C31H46N10O2/c1-5-26(38-11-7-32-20-38)17-28(40-13-9-34-22-40)15-24(3)30(42)36-19-37-31(43)25(4)16-29(41-14-10-35-23-41)18-27(6-2)39-12-8-33-21-39/h7-14,20-29H,5-6,15-19H2,1-4H3,(H,36,42)(H,37,43)
InChIKeyBDKDLHXBFVKFDL-UHFFFAOYSA-N
MW590.78 g/mol
LogP4.58
Rot. Bonds18

About N-[[[4,6-di(imidazol-1-yl)-2-methyloctanoyl]amino]methyl]-4,6-di(imidazol-1-yl)-2-methyloctanamide

N-[[[4,6-di(imidazol-1-yl)-2-methyloctanoyl]amino]methyl]-4,6-di(imidazol-1-yl)-2-methyloctanamide (PubChem CID 176729128) has the molecular formula C31H46N10O2 and a molecular weight of 590.78 g/mol. Its IUPAC name is N-[[[4,6-di(imidazol-1-yl)-2-methyloctanoyl]amino]methyl]-4,6-di(imidazol-1-yl)-2-methyloctanamide.

Molecular Properties

Compound NameN-[[[4,6-di(imidazol-1-yl)-2-methyloctanoyl]amino]methyl]-4,6-di(imidazol-1-yl)-2-methyloctanamide
PubChem CID176729128
Molecular FormulaC31H46N10O2
Molecular Weight590.78 g/mol
Exact Mass590.38
IUPAC NameN-[[[4,6-di(imidazol-1-yl)-2-methyloctanoyl]amino]methyl]-4,6-di(imidazol-1-yl)-2-methyloctanamide
SMILESCCC(CC(CC(C)C(=O)NCNC(=O)C(C)CC(CC(CC)n1ccnc1)n1ccnc1)n1ccnc1)n1ccnc1
InChIInChI=1S/C31H46N10O2/c1-5-26(38-11-7-32-20-38)17-28(40-13-9-34-22-40)15-24(3)30(42)36-19-37-31(43)25(4)16-29(41-14-10-35-23-41)18-27(6-2)39-12-8-33-21-39/h7-14,20-29H,5-6,15-19H2,1-4H3,(H,36,42)(H,37,43)
InChIKeyBDKDLHXBFVKFDL-UHFFFAOYSA-N
XLogP4.58
TPSA129.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.78
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[[[4,6-di(imidazol-1-yl)-2-methyloctanoyl]amino]methyl]-4,6-di(imidazol-1-yl)-2-methyloctanamide with MolForge

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Related Compounds

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CID 62448325
1-(5-ethyloctan-3-yl)imidazole
CID 140807284
1-hexan-3-ylimidazole
CID 54145075
1-butan-2-ylimidazole;methyl hydrogen carbonate
CID 174740697
(2S)-2-imidazol-1-yl-4-methylpentan-1-ol
CID 10986662
(2S)-N-butyl-2-imidazol-1-yl-3-methylbutanamide
CID 66561216
1-butan-2-ylimidazole;3-methylsulfanylpropanoic acid
CID 174844768
N-(4-imidazol-1-ylbutyl)-2-methyl-3-(methylamino)propanamide
CID 79201805
chloroosmium;1-[3,5-di(imidazol-1-yl)-1-(2-imidazol-1-ylbutyl)hexyl]imidazole;bis(2-pyridin-2-ylpyridine);chloride
CID 163514694
chloroosmium;1-[3,5-di(imidazol-1-yl)-1-(2-imidazol-1-ylbutyl)hexyl]imidazole;bis(2-pyridin-2-ylpyridine)
CID 162779747
2-[3-(4-imidazol-1-ylhexan-2-yl)imidazol-1-ium-1-yl]ethanamine
CID 176846057

Frequently Asked Questions

What is the IUPAC name of N-[[[4,6-di(imidazol-1-yl)-2-methyloctanoyl]amino]methyl]-4,6-di(imidazol-1-yl)-2-methyloctanamide?
The IUPAC name of N-[[[4,6-di(imidazol-1-yl)-2-methyloctanoyl]amino]methyl]-4,6-di(imidazol-1-yl)-2-methyloctanamide (CID 176729128) is N-[[[4,6-di(imidazol-1-yl)-2-methyloctanoyl]amino]methyl]-4,6-di(imidazol-1-yl)-2-methyloctanamide.
What is the SMILES notation for N-[[[4,6-di(imidazol-1-yl)-2-methyloctanoyl]amino]methyl]-4,6-di(imidazol-1-yl)-2-methyloctanamide?
The canonical SMILES for N-[[[4,6-di(imidazol-1-yl)-2-methyloctanoyl]amino]methyl]-4,6-di(imidazol-1-yl)-2-methyloctanamide is CCC(CC(CC(C)C(=O)NCNC(=O)C(C)CC(CC(CC)n1ccnc1)n1ccnc1)n1ccnc1)n1ccnc1.
What is the InChIKey of N-[[[4,6-di(imidazol-1-yl)-2-methyloctanoyl]amino]methyl]-4,6-di(imidazol-1-yl)-2-methyloctanamide?
The InChIKey is BDKDLHXBFVKFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N10O2/c1-5-26(38-11-7-32-20-38)17-28(40-13-9-34-22-40)15-24(3)30(42)36-19-37-31(43)25(4)16-29(41-14-10-35-23-41)18-27(6-2)39-12-8-33-21-39/h7-14,20-29H,5-6,15-19H2,1-4H3,(H,36,42)(H,37,43).
What are the key properties of N-[[[4,6-di(imidazol-1-yl)-2-methyloctanoyl]amino]methyl]-4,6-di(imidazol-1-yl)-2-methyloctanamide?
N-[[[4,6-di(imidazol-1-yl)-2-methyloctanoyl]amino]methyl]-4,6-di(imidazol-1-yl)-2-methyloctanamide has a molecular weight of 590.78 g/mol, XLogP of 4.58, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[4,6-di(imidazol-1-yl)-2-methyloctanoyl]amino]methyl]-4,6-di(imidazol-1-yl)-2-methyloctanamide is sourced from PubChem (CID 176729128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).