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

C30H58N4O12S2 — CID 50942114

IUPACN-[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
SMILESCOCCOCCOCCOCCNC(=O)CCC(=O)NCCSSCCNC(=O)CCC(=O)NCCOCCOCCOCCOC
InChIInChI=1S/C30H58N4O12S2/c1-39-13-15-43-21-23-45-19-17-41-11-7-31-27(35)3-5-29(37)33-9-25-47-48-26-10-34-30(38)6-4-28(36)32-8-12-42-18-20-46-24-22-44-16-14-40-2/h3-26H2,1-2H3,(H,31,35)(H,32,36)(H,33,37)(H,34,38)
InChIKeyJDLSSZYJBYORSU-UHFFFAOYSA-N
MW730.94 g/mol
LogP-0.21
Rot. Bonds37

About 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

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 (PubChem CID 50942114) has the molecular formula C30H58N4O12S2 and a molecular weight of 730.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID50942114
Molecular FormulaC30H58N4O12S2
Molecular Weight730.94 g/mol
Exact Mass730.35
IUPAC NameN-[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
SMILESCOCCOCCOCCOCCNC(=O)CCC(=O)NCCSSCCNC(=O)CCC(=O)NCCOCCOCCOCCOC
InChIInChI=1S/C30H58N4O12S2/c1-39-13-15-43-21-23-45-19-17-41-11-7-31-27(35)3-5-29(37)33-9-25-47-48-26-10-34-30(38)6-4-28(36)32-8-12-42-18-20-46-24-22-44-16-14-40-2/h3-26H2,1-2H3,(H,31,35)(H,32,36)(H,33,37)(H,34,38)
InChIKeyJDLSSZYJBYORSU-UHFFFAOYSA-N
XLogP-0.21
TPSA190.24 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds37
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.94
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-methoxy-N-[2-[2-[2-(3-methoxypropanoylamino)ethoxy]ethoxy]ethyl]propanamide
CID 166969109
N-[2-(2-aminoethyldisulfanyl)ethyl]-8-(2-methoxyethoxy)-4-oxooctanamide
CID 162123460
N-[2-(2-methoxyethoxy)ethyl]-3-sulfanylpropanamide
CID 107027119
N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pentanamide
CID 134259653
N-[2-(2-methoxyethoxy)ethyl]-4,4-dimethylpentanamide
CID 139430629
[4-[2-(2-methoxyethoxy)ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid
CID 59449901
N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-5-oxopentanamide
CID 162740366
2-(2-methoxyethoxy)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]acetamide
CID 175629817
5-hydroxy-4-(hydroxymethyl)-N-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 58205613
N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-8-sulfanyloctanamide
CID 71381103
2-[2-(2-methoxyethoxy)ethoxy]-N-[6-[6-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]hexyldisulfanyl]hexyl]acetamide
CID 15499688
N-[2-[(2-methoxyacetyl)amino]ethyl]-3-(2-methoxyethoxy)propanamide
CID 59805161

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCOCCOCCOCCNC(=O)CCC(=O)NCCSSCCNC(=O)CCC(=O)NCCOCCOCCOCCOC.
What is the InChIKey of 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?
The InChIKey is JDLSSZYJBYORSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58N4O12S2/c1-39-13-15-43-21-23-45-19-17-41-11-7-31-27(35)3-5-29(37)33-9-25-47-48-26-10-34-30(38)6-4-28(36)32-8-12-42-18-20-46-24-22-44-16-14-40-2/h3-26H2,1-2H3,(H,31,35)(H,32,36)(H,33,37)(H,34,38).
What are the key properties of 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?
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 has a molecular weight of 730.94 g/mol, XLogP of -0.21, 37 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 50942114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).