N'-heptyl-N-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]octyl]amino]octyl]-N'-methylpropanediamide

C49H94N6O6 — CID 3693608

IUPACN'-heptyl-N-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]octyl]amino]octyl]-N'-methylpropanediamide
SMILESCCCCCCCN(C)C(=O)CC(=O)NCCCCCCCCN(CCCCCCCCNC(=O)CC(=O)N(C)CCCCCCC)C(=O)CC(=O)N(C)CCCCCCC
InChIInChI=1S/C49H94N6O6/c1-7-10-13-22-29-36-52(4)46(58)41-44(56)50-34-27-20-16-18-25-32-39-55(49(61)43-48(60)54(6)38-31-24-15-12-9-3)40-33-26-19-17-21-28-35-51-45(57)42-47(59)53(5)37-30-23-14-11-8-2/h7-43H2,1-6H3,(H,50,56)(H,51,57)
InChIKeyJYBGTBZZVHYIJI-UHFFFAOYSA-N
MW863.33 g/mol
LogP9.19
Rot. Bonds42

About N'-heptyl-N-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]octyl]amino]octyl]-N'-methylpropanediamide

N'-heptyl-N-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]octyl]amino]octyl]-N'-methylpropanediamide (PubChem CID 3693608) has the molecular formula C49H94N6O6 and a molecular weight of 863.33 g/mol. Its IUPAC name is N'-heptyl-N-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]octyl]amino]octyl]-N'-methylpropanediamide.

Molecular Properties

Compound NameN'-heptyl-N-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]octyl]amino]octyl]-N'-methylpropanediamide
PubChem CID3693608
Molecular FormulaC49H94N6O6
Molecular Weight863.33 g/mol
Exact Mass862.72
IUPAC NameN'-heptyl-N-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]octyl]amino]octyl]-N'-methylpropanediamide
SMILESCCCCCCCN(C)C(=O)CC(=O)NCCCCCCCCN(CCCCCCCCNC(=O)CC(=O)N(C)CCCCCCC)C(=O)CC(=O)N(C)CCCCCCC
InChIInChI=1S/C49H94N6O6/c1-7-10-13-22-29-36-52(4)46(58)41-44(56)50-34-27-20-16-18-25-32-39-55(49(61)43-48(60)54(6)38-31-24-15-12-9-3)40-33-26-19-17-21-28-35-51-45(57)42-47(59)53(5)37-30-23-14-11-8-2/h7-43H2,1-6H3,(H,50,56)(H,51,57)
InChIKeyJYBGTBZZVHYIJI-UHFFFAOYSA-N
XLogP9.19
TPSA139.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.33
LogP ≤ 59.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-heptyl-N-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]octyl]amino]octyl]-N'-methylpropanediamide?
The IUPAC name of N'-heptyl-N-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]octyl]amino]octyl]-N'-methylpropanediamide (CID 3693608) is N'-heptyl-N-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]octyl]amino]octyl]-N'-methylpropanediamide.
What is the SMILES notation for N'-heptyl-N-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]octyl]amino]octyl]-N'-methylpropanediamide?
The canonical SMILES for N'-heptyl-N-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]octyl]amino]octyl]-N'-methylpropanediamide is CCCCCCCN(C)C(=O)CC(=O)NCCCCCCCCN(CCCCCCCCNC(=O)CC(=O)N(C)CCCCCCC)C(=O)CC(=O)N(C)CCCCCCC.
What is the InChIKey of N'-heptyl-N-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]octyl]amino]octyl]-N'-methylpropanediamide?
The InChIKey is JYBGTBZZVHYIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H94N6O6/c1-7-10-13-22-29-36-52(4)46(58)41-44(56)50-34-27-20-16-18-25-32-39-55(49(61)43-48(60)54(6)38-31-24-15-12-9-3)40-33-26-19-17-21-28-35-51-45(57)42-47(59)53(5)37-30-23-14-11-8-2/h7-43H2,1-6H3,(H,50,56)(H,51,57).
What are the key properties of N'-heptyl-N-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]octyl]amino]octyl]-N'-methylpropanediamide?
N'-heptyl-N-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]octyl]amino]octyl]-N'-methylpropanediamide has a molecular weight of 863.33 g/mol, XLogP of 9.19, 42 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-heptyl-N-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]octyl]amino]octyl]-N'-methylpropanediamide is sourced from PubChem (CID 3693608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).