N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-25-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]pentacosanamide

C50H104N6O5 — CID 59301922

IUPACN-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-25-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]pentacosanamide
SMILESCOCCOCCOCCC(=O)NCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCCCCC(CNCCCCN)CNCCCCN
InChIInChI=1S/C50H104N6O5/c1-59-42-43-61-45-44-60-41-34-50(58)56-40-28-22-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-25-33-49(57)55-39-29-23-21-24-32-48(46-53-37-30-26-35-51)47-54-38-31-27-36-52/h48,53-54H,2-47,51-52H2,1H3,(H,55,57)(H,56,58)
InChIKeyJLNVCOACVRYIME-UHFFFAOYSA-N
MW869.42 g/mol
LogP9.48
Rot. Bonds53

About N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-25-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]pentacosanamide

N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-25-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]pentacosanamide (PubChem CID 59301922) has the molecular formula C50H104N6O5 and a molecular weight of 869.42 g/mol. Its IUPAC name is N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-25-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]pentacosanamide.

Molecular Properties

Compound NameN-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-25-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]pentacosanamide
PubChem CID59301922
Molecular FormulaC50H104N6O5
Molecular Weight869.42 g/mol
Exact Mass868.81
IUPAC NameN-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-25-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]pentacosanamide
SMILESCOCCOCCOCCC(=O)NCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCCCCC(CNCCCCN)CNCCCCN
InChIInChI=1S/C50H104N6O5/c1-59-42-43-61-45-44-60-41-34-50(58)56-40-28-22-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-25-33-49(57)55-39-29-23-21-24-32-48(46-53-37-30-26-35-51)47-54-38-31-27-36-52/h48,53-54H,2-47,51-52H2,1H3,(H,55,57)(H,56,58)
InChIKeyJLNVCOACVRYIME-UHFFFAOYSA-N
XLogP9.48
TPSA161.99 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds53
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.42
LogP ≤ 59.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-25-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]pentacosanamide?
The IUPAC name of N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-25-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]pentacosanamide (CID 59301922) is N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-25-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]pentacosanamide.
What is the SMILES notation for N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-25-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]pentacosanamide?
The canonical SMILES for N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-25-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]pentacosanamide is COCCOCCOCCC(=O)NCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCCCCC(CNCCCCN)CNCCCCN.
What is the InChIKey of N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-25-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]pentacosanamide?
The InChIKey is JLNVCOACVRYIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H104N6O5/c1-59-42-43-61-45-44-60-41-34-50(58)56-40-28-22-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-25-33-49(57)55-39-29-23-21-24-32-48(46-53-37-30-26-35-51)47-54-38-31-27-36-52/h48,53-54H,2-47,51-52H2,1H3,(H,55,57)(H,56,58).
What are the key properties of N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-25-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]pentacosanamide?
N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-25-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]pentacosanamide has a molecular weight of 869.42 g/mol, XLogP of 9.48, 53 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-25-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]pentacosanamide is sourced from PubChem (CID 59301922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).