2-[2-[2-benzyl-9-[2-[2-(methylamino)ethyldisulfanyl]ethylamino]-4,9-dioxononanoyl]oxyethoxy]ethyl 2-benzyl-4,9-dioxodecanoate

C42H60N2O9S2 — CID 160977294

IUPAC2-[2-[2-benzyl-9-[2-[2-(methylamino)ethyldisulfanyl]ethylamino]-4,9-dioxononanoyl]oxyethoxy]ethyl 2-benzyl-4,9-dioxodecanoate
SMILESCNCCSSCCNC(=O)CCCCC(=O)CC(Cc1ccccc1)C(=O)OCCOCCOC(=O)C(CC(=O)CCCCC(C)=O)Cc1ccccc1
InChIInChI=1S/C42H60N2O9S2/c1-33(45)13-9-10-18-38(46)31-36(29-34-14-5-3-6-15-34)41(49)52-25-23-51-24-26-53-42(50)37(30-35-16-7-4-8-17-35)32-39(47)19-11-12-20-40(48)44-22-28-55-54-27-21-43-2/h3-8,14-17,36-37,43H,9-13,18-32H2,1-2H3,(H,44,48)
InChIKeyZXVFNOMAWVNOOH-UHFFFAOYSA-N
MW801.08 g/mol
LogP6.15
Rot. Bonds33

About 2-[2-[2-benzyl-9-[2-[2-(methylamino)ethyldisulfanyl]ethylamino]-4,9-dioxononanoyl]oxyethoxy]ethyl 2-benzyl-4,9-dioxodecanoate

2-[2-[2-benzyl-9-[2-[2-(methylamino)ethyldisulfanyl]ethylamino]-4,9-dioxononanoyl]oxyethoxy]ethyl 2-benzyl-4,9-dioxodecanoate (PubChem CID 160977294) has the molecular formula C42H60N2O9S2 and a molecular weight of 801.08 g/mol. Its IUPAC name is 2-[2-[2-benzyl-9-[2-[2-(methylamino)ethyldisulfanyl]ethylamino]-4,9-dioxononanoyl]oxyethoxy]ethyl 2-benzyl-4,9-dioxodecanoate.

Molecular Properties

Compound Name2-[2-[2-benzyl-9-[2-[2-(methylamino)ethyldisulfanyl]ethylamino]-4,9-dioxononanoyl]oxyethoxy]ethyl 2-benzyl-4,9-dioxodecanoate
PubChem CID160977294
Molecular FormulaC42H60N2O9S2
Molecular Weight801.08 g/mol
Exact Mass800.37
IUPAC Name2-[2-[2-benzyl-9-[2-[2-(methylamino)ethyldisulfanyl]ethylamino]-4,9-dioxononanoyl]oxyethoxy]ethyl 2-benzyl-4,9-dioxodecanoate
SMILESCNCCSSCCNC(=O)CCCCC(=O)CC(Cc1ccccc1)C(=O)OCCOCCOC(=O)C(CC(=O)CCCCC(C)=O)Cc1ccccc1
InChIInChI=1S/C42H60N2O9S2/c1-33(45)13-9-10-18-38(46)31-36(29-34-14-5-3-6-15-34)41(49)52-25-23-51-24-26-53-42(50)37(30-35-16-7-4-8-17-35)32-39(47)19-11-12-20-40(48)44-22-28-55-54-27-21-43-2/h3-8,14-17,36-37,43H,9-13,18-32H2,1-2H3,(H,44,48)
InChIKeyZXVFNOMAWVNOOH-UHFFFAOYSA-N
XLogP6.15
TPSA154.17 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.08
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

(2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide
CID 10388888
4-[13-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]-10-oxotridecoxy]benzoic acid;4-[(11R)-11-carboxy-9,14-dioxo-14-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]tetradecoxy]benzoic acid;4-[(10R)-10-carboxy-8,13-dioxo-13-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]tridecoxy]benzoic acid;4-[10-[2-[2-[(4R)-4-carboxy-2,7-dioxo-10-[2-(2-oxopropoxy)ethoxy]decoxy]ethoxy]ethylamino]-10-oxodecoxy]benzoic acid;(2R)-9-[[(4R)-4-carboxy-6-oxo-9-phenylnonanoyl]amino]-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]nonanoic acid;(2R)-15-[[(4R)-4-carboxy-6-oxo-9-phenylnonanoyl]amino]-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentadecanoic acid;4-[10-oxo-10-[2-[2-[2-oxo-5-[2-[2-oxo-2-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]decoxy]benzoic acid
CID 159285643
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CID 58339025
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CID 58249279
ethyl 2-benzyl-3-(12-methoxydodecanoylamino)propanoate
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2-amino-N-[6-(2-methoxyethoxy)-2-oxohexyl]-3-phenylpropanamide;methane
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2-[(4-acetylphenyl)methyl]-6-[2-[(2-aminoacetyl)amino]ethoxy]-4-oxo-N-(2-oxopropyl)hexanamide
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N-[2-(2-aminoethyldisulfanyl)ethyl]-8-(2-methoxyethoxy)-4-oxooctanamide
CID 162123460

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-benzyl-9-[2-[2-(methylamino)ethyldisulfanyl]ethylamino]-4,9-dioxononanoyl]oxyethoxy]ethyl 2-benzyl-4,9-dioxodecanoate?
The IUPAC name of 2-[2-[2-benzyl-9-[2-[2-(methylamino)ethyldisulfanyl]ethylamino]-4,9-dioxononanoyl]oxyethoxy]ethyl 2-benzyl-4,9-dioxodecanoate (CID 160977294) is 2-[2-[2-benzyl-9-[2-[2-(methylamino)ethyldisulfanyl]ethylamino]-4,9-dioxononanoyl]oxyethoxy]ethyl 2-benzyl-4,9-dioxodecanoate.
What is the SMILES notation for 2-[2-[2-benzyl-9-[2-[2-(methylamino)ethyldisulfanyl]ethylamino]-4,9-dioxononanoyl]oxyethoxy]ethyl 2-benzyl-4,9-dioxodecanoate?
The canonical SMILES for 2-[2-[2-benzyl-9-[2-[2-(methylamino)ethyldisulfanyl]ethylamino]-4,9-dioxononanoyl]oxyethoxy]ethyl 2-benzyl-4,9-dioxodecanoate is CNCCSSCCNC(=O)CCCCC(=O)CC(Cc1ccccc1)C(=O)OCCOCCOC(=O)C(CC(=O)CCCCC(C)=O)Cc1ccccc1.
What is the InChIKey of 2-[2-[2-benzyl-9-[2-[2-(methylamino)ethyldisulfanyl]ethylamino]-4,9-dioxononanoyl]oxyethoxy]ethyl 2-benzyl-4,9-dioxodecanoate?
The InChIKey is ZXVFNOMAWVNOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60N2O9S2/c1-33(45)13-9-10-18-38(46)31-36(29-34-14-5-3-6-15-34)41(49)52-25-23-51-24-26-53-42(50)37(30-35-16-7-4-8-17-35)32-39(47)19-11-12-20-40(48)44-22-28-55-54-27-21-43-2/h3-8,14-17,36-37,43H,9-13,18-32H2,1-2H3,(H,44,48).
What are the key properties of 2-[2-[2-benzyl-9-[2-[2-(methylamino)ethyldisulfanyl]ethylamino]-4,9-dioxononanoyl]oxyethoxy]ethyl 2-benzyl-4,9-dioxodecanoate?
2-[2-[2-benzyl-9-[2-[2-(methylamino)ethyldisulfanyl]ethylamino]-4,9-dioxononanoyl]oxyethoxy]ethyl 2-benzyl-4,9-dioxodecanoate has a molecular weight of 801.08 g/mol, XLogP of 6.15, 33 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-benzyl-9-[2-[2-(methylamino)ethyldisulfanyl]ethylamino]-4,9-dioxononanoyl]oxyethoxy]ethyl 2-benzyl-4,9-dioxodecanoate is sourced from PubChem (CID 160977294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).