N-[2-(2-aminoethyldisulfanyl)ethyl]-8-(2-methoxyethoxy)-4-oxooctanamide

C15H30N2O4S2 — CID 162123460

IUPACN-[2-(2-aminoethyldisulfanyl)ethyl]-8-(2-methoxyethoxy)-4-oxooctanamide
SMILESCOCCOCCCCC(=O)CCC(=O)NCCSSCCN
InChIInChI=1S/C15H30N2O4S2/c1-20-10-11-21-9-3-2-4-14(18)5-6-15(19)17-8-13-23-22-12-7-16/h2-13,16H2,1H3,(H,17,19)
InChIKeyIHTHKMMUUXHFTN-UHFFFAOYSA-N
MW366.55 g/mol
LogP1.63
Rot. Bonds17

About N-[2-(2-aminoethyldisulfanyl)ethyl]-8-(2-methoxyethoxy)-4-oxooctanamide

N-[2-(2-aminoethyldisulfanyl)ethyl]-8-(2-methoxyethoxy)-4-oxooctanamide (PubChem CID 162123460) has the molecular formula C15H30N2O4S2 and a molecular weight of 366.55 g/mol. Its IUPAC name is N-[2-(2-aminoethyldisulfanyl)ethyl]-8-(2-methoxyethoxy)-4-oxooctanamide.

Molecular Properties

Compound NameN-[2-(2-aminoethyldisulfanyl)ethyl]-8-(2-methoxyethoxy)-4-oxooctanamide
PubChem CID162123460
Molecular FormulaC15H30N2O4S2
Molecular Weight366.55 g/mol
Exact Mass366.16
IUPAC NameN-[2-(2-aminoethyldisulfanyl)ethyl]-8-(2-methoxyethoxy)-4-oxooctanamide
SMILESCOCCOCCCCC(=O)CCC(=O)NCCSSCCN
InChIInChI=1S/C15H30N2O4S2/c1-20-10-11-21-9-3-2-4-14(18)5-6-15(19)17-8-13-23-22-12-7-16/h2-13,16H2,1H3,(H,17,19)
InChIKeyIHTHKMMUUXHFTN-UHFFFAOYSA-N
XLogP1.63
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[2-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyldisulfanyl]ethyl]butanediamide
CID 50942114
N-[2-(2-aminoethyldisulfanyl)ethyl]-N'-[2-[2-[[5-[2-(2-aminoethyldisulfanyl)ethylamino]-5-oxopentanoyl]amino]ethyldisulfanyl]ethyl]pentanediamide
CID 56675271
N-[2-(2-aminoethyldisulfanyl)ethyl]-N'-[2-[2-[[5-[2-(2-aminoethyldisulfanyl)ethylamino]-5-oxopentanoyl]amino]ethyldisulfanyl]ethyl]pentanediamide;dihydrochloride
CID 90664806
4-amino-N-[3-(2-methoxyethoxy)propyl]butanamide;hydrochloride
CID 119273607
methyl 5-[4-[2-(2-aminoethyldisulfanyl)ethylamino]-4-oxobut-1-enoxy]pentanoate
CID 59146433
2-[2-(2-methoxyethoxy)ethoxy]-N-[6-[6-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]hexyldisulfanyl]hexyl]acetamide
CID 15499688
2-amino-N-[2-[3-(2-methoxyethoxy)propylamino]-2-oxoethyl]acetamide
CID 61274452
N-[4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]butyl]-11-sulfanylundecanamide
CID 101252962
20-[2-[2-[8-[[(5S)-5-carboxyhexyl]amino]-5,8-dioxooctoxy]ethoxy]ethoxy]-16-oxoicosanoic acid
CID 148745233
formic acid;23-[2-[2-[7-(2-methoxyethoxy)-2-oxoheptoxy]ethoxy]ethylamino]-18,23-dioxotricosanoic acid
CID 156738604
N-(2-methoxyethyl)-4-oxo-6-sulfanylhexanamide
CID 162213773
2-(2-aminoethoxy)-N-[3-(2-methoxyethoxy)propyl]acetamide
CID 79473525

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethyldisulfanyl)ethyl]-8-(2-methoxyethoxy)-4-oxooctanamide?
The IUPAC name of N-[2-(2-aminoethyldisulfanyl)ethyl]-8-(2-methoxyethoxy)-4-oxooctanamide (CID 162123460) is N-[2-(2-aminoethyldisulfanyl)ethyl]-8-(2-methoxyethoxy)-4-oxooctanamide.
What is the SMILES notation for N-[2-(2-aminoethyldisulfanyl)ethyl]-8-(2-methoxyethoxy)-4-oxooctanamide?
The canonical SMILES for N-[2-(2-aminoethyldisulfanyl)ethyl]-8-(2-methoxyethoxy)-4-oxooctanamide is COCCOCCCCC(=O)CCC(=O)NCCSSCCN.
What is the InChIKey of N-[2-(2-aminoethyldisulfanyl)ethyl]-8-(2-methoxyethoxy)-4-oxooctanamide?
The InChIKey is IHTHKMMUUXHFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O4S2/c1-20-10-11-21-9-3-2-4-14(18)5-6-15(19)17-8-13-23-22-12-7-16/h2-13,16H2,1H3,(H,17,19).
What are the key properties of N-[2-(2-aminoethyldisulfanyl)ethyl]-8-(2-methoxyethoxy)-4-oxooctanamide?
N-[2-(2-aminoethyldisulfanyl)ethyl]-8-(2-methoxyethoxy)-4-oxooctanamide has a molecular weight of 366.55 g/mol, XLogP of 1.63, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethyldisulfanyl)ethyl]-8-(2-methoxyethoxy)-4-oxooctanamide is sourced from PubChem (CID 162123460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).