2-methyl-N-[2-[[2-(2-methylundecanoylamino)phenyl]disulfanyl]phenyl]undecanamide

C36H56N2O2S2 — CID 57116569

IUPAC2-methyl-N-[2-[[2-(2-methylundecanoylamino)phenyl]disulfanyl]phenyl]undecanamide
SMILESCCCCCCCCCC(C)C(=O)Nc1ccccc1SSc1ccccc1NC(=O)C(C)CCCCCCCCC
InChIInChI=1S/C36H56N2O2S2/c1-5-7-9-11-13-15-17-23-29(3)35(39)37-31-25-19-21-27-33(31)41-42-34-28-22-20-26-32(34)38-36(40)30(4)24-18-16-14-12-10-8-6-2/h19-22,25-30H,5-18,23-24H2,1-4H3,(H,37,39)(H,38,40)
InChIKeyXYCVHEMFIVCYEK-UHFFFAOYSA-N
MW612.99 g/mol
LogP11.92
Rot. Bonds23

About 2-methyl-N-[2-[[2-(2-methylundecanoylamino)phenyl]disulfanyl]phenyl]undecanamide

2-methyl-N-[2-[[2-(2-methylundecanoylamino)phenyl]disulfanyl]phenyl]undecanamide (PubChem CID 57116569) has the molecular formula C36H56N2O2S2 and a molecular weight of 612.99 g/mol. Its IUPAC name is 2-methyl-N-[2-[[2-(2-methylundecanoylamino)phenyl]disulfanyl]phenyl]undecanamide.

Molecular Properties

Compound Name2-methyl-N-[2-[[2-(2-methylundecanoylamino)phenyl]disulfanyl]phenyl]undecanamide
PubChem CID57116569
Molecular FormulaC36H56N2O2S2
Molecular Weight612.99 g/mol
Exact Mass612.38
IUPAC Name2-methyl-N-[2-[[2-(2-methylundecanoylamino)phenyl]disulfanyl]phenyl]undecanamide
SMILESCCCCCCCCCC(C)C(=O)Nc1ccccc1SSc1ccccc1NC(=O)C(C)CCCCCCCCC
InChIInChI=1S/C36H56N2O2S2/c1-5-7-9-11-13-15-17-23-29(3)35(39)37-31-25-19-21-27-33(31)41-42-34-28-22-20-26-32(34)38-36(40)30(4)24-18-16-14-12-10-8-6-2/h19-22,25-30H,5-18,23-24H2,1-4H3,(H,37,39)(H,38,40)
InChIKeyXYCVHEMFIVCYEK-UHFFFAOYSA-N
XLogP11.92
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.99
LogP ≤ 511.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-[[(2R)-2-methylpentanoyl]amino]phenyl]sulfanylpentanoic acid
CID 40803024
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CID 40803022
2-methyl-N-pyridin-4-yldodecanamide
CID 175060967
2-[2-(octan-2-ylamino)phenyl]acetamide
CID 43738518
4-methyl-3-(2-methyloctadecanoylamino)benzoic acid
CID 12800037
[2-(heptan-2-ylamino)phenyl]methanol
CID 43743067
N-[2-(bromomethyl)phenyl]-2-methylpentanamide
CID 114309617
2-butylsulfanyl-N-(2-methylsulfanylphenyl)propanamide
CID 78762081
2-methyl-N-naphthalen-1-ylpentanamide
CID 112762783
N-(2-acetylphenyl)-2-methylpentanamide
CID 43183491
2-(2-hexadecylicosanoylamino)benzoic acid
CID 70149182
2-methyl-3-(methylamino)-N-(2-methylsulfanylphenyl)propanamide
CID 79196419

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[[2-(2-methylundecanoylamino)phenyl]disulfanyl]phenyl]undecanamide?
The IUPAC name of 2-methyl-N-[2-[[2-(2-methylundecanoylamino)phenyl]disulfanyl]phenyl]undecanamide (CID 57116569) is 2-methyl-N-[2-[[2-(2-methylundecanoylamino)phenyl]disulfanyl]phenyl]undecanamide.
What is the SMILES notation for 2-methyl-N-[2-[[2-(2-methylundecanoylamino)phenyl]disulfanyl]phenyl]undecanamide?
The canonical SMILES for 2-methyl-N-[2-[[2-(2-methylundecanoylamino)phenyl]disulfanyl]phenyl]undecanamide is CCCCCCCCCC(C)C(=O)Nc1ccccc1SSc1ccccc1NC(=O)C(C)CCCCCCCCC.
What is the InChIKey of 2-methyl-N-[2-[[2-(2-methylundecanoylamino)phenyl]disulfanyl]phenyl]undecanamide?
The InChIKey is XYCVHEMFIVCYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N2O2S2/c1-5-7-9-11-13-15-17-23-29(3)35(39)37-31-25-19-21-27-33(31)41-42-34-28-22-20-26-32(34)38-36(40)30(4)24-18-16-14-12-10-8-6-2/h19-22,25-30H,5-18,23-24H2,1-4H3,(H,37,39)(H,38,40).
What are the key properties of 2-methyl-N-[2-[[2-(2-methylundecanoylamino)phenyl]disulfanyl]phenyl]undecanamide?
2-methyl-N-[2-[[2-(2-methylundecanoylamino)phenyl]disulfanyl]phenyl]undecanamide has a molecular weight of 612.99 g/mol, XLogP of 11.92, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[[2-(2-methylundecanoylamino)phenyl]disulfanyl]phenyl]undecanamide is sourced from PubChem (CID 57116569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).