N'-heptyl-N-[6-[6-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]hexylamino]hexyl]-N'-methylpropanediamide

C34H67N5O4 — CID 541918

IUPACN'-heptyl-N-[6-[6-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]hexylamino]hexyl]-N'-methylpropanediamide
SMILESCCCCCCCN(C)C(=O)CC(=O)NCCCCCCNCCCCCCNC(=O)CC(=O)N(C)CCCCCCC
InChIInChI=1S/C34H67N5O4/c1-5-7-9-15-21-27-38(3)33(42)29-31(40)36-25-19-13-11-17-23-35-24-18-12-14-20-26-37-32(41)30-34(43)39(4)28-22-16-10-8-6-2/h35H,5-30H2,1-4H3,(H,36,40)(H,37,41)
InChIKeyHUIXPILUDMGPQK-UHFFFAOYSA-N
MW609.94 g/mol
LogP5.57
Rot. Bonds30

About N'-heptyl-N-[6-[6-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]hexylamino]hexyl]-N'-methylpropanediamide

N'-heptyl-N-[6-[6-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]hexylamino]hexyl]-N'-methylpropanediamide (PubChem CID 541918) has the molecular formula C34H67N5O4 and a molecular weight of 609.94 g/mol. Its IUPAC name is N'-heptyl-N-[6-[6-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]hexylamino]hexyl]-N'-methylpropanediamide.

Molecular Properties

Compound NameN'-heptyl-N-[6-[6-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]hexylamino]hexyl]-N'-methylpropanediamide
PubChem CID541918
Molecular FormulaC34H67N5O4
Molecular Weight609.94 g/mol
Exact Mass609.52
IUPAC NameN'-heptyl-N-[6-[6-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]hexylamino]hexyl]-N'-methylpropanediamide
SMILESCCCCCCCN(C)C(=O)CC(=O)NCCCCCCNCCCCCCNC(=O)CC(=O)N(C)CCCCCCC
InChIInChI=1S/C34H67N5O4/c1-5-7-9-15-21-27-38(3)33(42)29-31(40)36-25-19-13-11-17-23-35-24-18-12-14-20-26-37-32(41)30-34(43)39(4)28-22-16-10-8-6-2/h35H,5-30H2,1-4H3,(H,36,40)(H,37,41)
InChIKeyHUIXPILUDMGPQK-UHFFFAOYSA-N
XLogP5.57
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.94
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N'-heptyl-N-[6-[6-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]hexylamino]hexyl]-N'-methylpropanediamide with MolForge

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Related Compounds

N-[3-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propyl-[3-(octanoylamino)propyl]amino]propyl]octanamide
CID 16109595
N-[3-[3-[4-(3-aminopropylamino)butylamino]propyl-[3-(octanoylamino)propyl]amino]propyl]octanamide
CID 16109587
N-[3-[acetyl-[3-(azacyclotridec-1-yl)propyl]amino]propyl]acetamide
CID 10596032
N-[3-[acetyl-[3-(azacyclotetradec-1-yl)propyl]amino]propyl]acetamide
CID 11795015
N'-[4-[3-aminopropyl(methyl)amino]butyl]-N-[6-(diaminomethylideneamino)hexyl]propanediamide
CID 10572165
N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]-N'-methylpropanediamide
CID 10620132
N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-N'-methylpropanediamide
CID 10667823
Eth 5214
CID 195294
Eth 5282
CID 195517
Magnesium ionophore IV
CID 3693608
Magnesium ionophore III
CID 541679
Decyl malonamide
CID 85542691

Frequently Asked Questions

What is the IUPAC name of N'-heptyl-N-[6-[6-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]hexylamino]hexyl]-N'-methylpropanediamide?
The IUPAC name of N'-heptyl-N-[6-[6-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]hexylamino]hexyl]-N'-methylpropanediamide (CID 541918) is N'-heptyl-N-[6-[6-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]hexylamino]hexyl]-N'-methylpropanediamide.
What is the SMILES notation for N'-heptyl-N-[6-[6-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]hexylamino]hexyl]-N'-methylpropanediamide?
The canonical SMILES for N'-heptyl-N-[6-[6-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]hexylamino]hexyl]-N'-methylpropanediamide is CCCCCCCN(C)C(=O)CC(=O)NCCCCCCNCCCCCCNC(=O)CC(=O)N(C)CCCCCCC.
What is the InChIKey of N'-heptyl-N-[6-[6-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]hexylamino]hexyl]-N'-methylpropanediamide?
The InChIKey is HUIXPILUDMGPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H67N5O4/c1-5-7-9-15-21-27-38(3)33(42)29-31(40)36-25-19-13-11-17-23-35-24-18-12-14-20-26-37-32(41)30-34(43)39(4)28-22-16-10-8-6-2/h35H,5-30H2,1-4H3,(H,36,40)(H,37,41).
What are the key properties of N'-heptyl-N-[6-[6-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]hexylamino]hexyl]-N'-methylpropanediamide?
N'-heptyl-N-[6-[6-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]hexylamino]hexyl]-N'-methylpropanediamide has a molecular weight of 609.94 g/mol, XLogP of 5.57, 30 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-heptyl-N-[6-[6-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]hexylamino]hexyl]-N'-methylpropanediamide is sourced from PubChem (CID 541918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).