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

C30H58N4O4 — CID 541679

IUPACN'-heptyl-N-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]octyl]-N'-methylpropanediamide
SMILESCCCCCCCN(C)C(=O)CC(=O)NCCCCCCCCNC(=O)CC(=O)N(C)CCCCCCC
InChIInChI=1S/C30H58N4O4/c1-5-7-9-15-19-23-33(3)29(37)25-27(35)31-21-17-13-11-12-14-18-22-32-28(36)26-30(38)34(4)24-20-16-10-8-6-2/h5-26H2,1-4H3,(H,31,35)(H,32,36)
InChIKeyMXMJPDBVBJZBCA-UHFFFAOYSA-N
MW538.82 g/mol
LogP5.20
Rot. Bonds25

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

N'-heptyl-N-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]octyl]-N'-methylpropanediamide (PubChem CID 541679) has the molecular formula C30H58N4O4 and a molecular weight of 538.82 g/mol. Its IUPAC name is N'-heptyl-N-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]octyl]-N'-methylpropanediamide.

Molecular Properties

Compound NameN'-heptyl-N-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]octyl]-N'-methylpropanediamide
PubChem CID541679
Molecular FormulaC30H58N4O4
Molecular Weight538.82 g/mol
Exact Mass538.45
IUPAC NameN'-heptyl-N-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]octyl]-N'-methylpropanediamide
SMILESCCCCCCCN(C)C(=O)CC(=O)NCCCCCCCCNC(=O)CC(=O)N(C)CCCCCCC
InChIInChI=1S/C30H58N4O4/c1-5-7-9-15-19-23-33(3)29(37)25-27(35)31-21-17-13-11-12-14-18-22-32-28(36)26-30(38)34(4)24-20-16-10-8-6-2/h5-26H2,1-4H3,(H,31,35)(H,32,36)
InChIKeyMXMJPDBVBJZBCA-UHFFFAOYSA-N
XLogP5.20
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.82
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]amino]octyl]-N'-methylpropanediamide?
The IUPAC name of N'-heptyl-N-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]octyl]-N'-methylpropanediamide (CID 541679) is N'-heptyl-N-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]octyl]-N'-methylpropanediamide.
What is the SMILES notation for N'-heptyl-N-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]octyl]-N'-methylpropanediamide?
The canonical SMILES for N'-heptyl-N-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]octyl]-N'-methylpropanediamide is CCCCCCCN(C)C(=O)CC(=O)NCCCCCCCCNC(=O)CC(=O)N(C)CCCCCCC.
What is the InChIKey of N'-heptyl-N-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]octyl]-N'-methylpropanediamide?
The InChIKey is MXMJPDBVBJZBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58N4O4/c1-5-7-9-15-19-23-33(3)29(37)25-27(35)31-21-17-13-11-12-14-18-22-32-28(36)26-30(38)34(4)24-20-16-10-8-6-2/h5-26H2,1-4H3,(H,31,35)(H,32,36).
What are the key properties of N'-heptyl-N-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]octyl]-N'-methylpropanediamide?
N'-heptyl-N-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]octyl]-N'-methylpropanediamide has a molecular weight of 538.82 g/mol, XLogP of 5.20, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-heptyl-N-[8-[[3-[heptyl(methyl)amino]-3-oxopropanoyl]amino]octyl]-N'-methylpropanediamide is sourced from PubChem (CID 541679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).