N-[5-[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]pentyl]-4-methyl-4-(methyldisulfanyl)pentanamide

C19H31N3O3S2 — CID 143515763

IUPACN-[5-[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]pentyl]-4-methyl-4-(methyldisulfanyl)pentanamide
SMILESCSSC(C)(C)CCC(=O)NCCCCCc1cc(CO)nc(CN=O)c1
InChIInChI=1S/C19H31N3O3S2/c1-19(2,27-26-3)9-8-18(24)20-10-6-4-5-7-15-11-16(13-21-25)22-17(12-15)14-23/h11-12,23H,4-10,13-14H2,1-3H3,(H,20,24)
InChIKeyGIRDUBRONVKGPS-UHFFFAOYSA-N
MW413.61 g/mol
LogP4.24
Rot. Bonds14

About N-[5-[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]pentyl]-4-methyl-4-(methyldisulfanyl)pentanamide

N-[5-[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]pentyl]-4-methyl-4-(methyldisulfanyl)pentanamide (PubChem CID 143515763) has the molecular formula C19H31N3O3S2 and a molecular weight of 413.61 g/mol. Its IUPAC name is N-[5-[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]pentyl]-4-methyl-4-(methyldisulfanyl)pentanamide.

Molecular Properties

Compound NameN-[5-[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]pentyl]-4-methyl-4-(methyldisulfanyl)pentanamide
PubChem CID143515763
Molecular FormulaC19H31N3O3S2
Molecular Weight413.61 g/mol
Exact Mass413.18
IUPAC NameN-[5-[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]pentyl]-4-methyl-4-(methyldisulfanyl)pentanamide
SMILESCSSC(C)(C)CCC(=O)NCCCCCc1cc(CO)nc(CN=O)c1
InChIInChI=1S/C19H31N3O3S2/c1-19(2,27-26-3)9-8-18(24)20-10-6-4-5-7-15-11-16(13-21-25)22-17(12-15)14-23/h11-12,23H,4-10,13-14H2,1-3H3,(H,20,24)
InChIKeyGIRDUBRONVKGPS-UHFFFAOYSA-N
XLogP4.24
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 54.24
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-[3-[[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]oxy]propyl]-4-methyl-4-(methyldisulfanyl)pentanamide
CID 163747525
N-butyl-4-methyl-4-(methyldisulfanyl)pentanamide
CID 89336031
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[8-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]octyl]propanamide
CID 23337168
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(6-hydroxyhexyl)propanamide
CID 21199521
6-hydroxy-6-methyl-N-(7-phenylheptyl)heptanamide
CID 154978899
tert-butyl 4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate
CID 141000789
3-[2-[2-[2-[2-[[2-[5-[4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 67032312
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hexylpropanamide
CID 19991674
N-(5,5-dimethylhexyl)-4,4-dimethylpentanamide
CID 59197749
methyl-[6-[(4-methyl-4-methylsulfanylpentanoyl)amino]hexoxy]phosphinate
CID 162711103
4,4-dimethyl-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pentanamide
CID 119063006
6-amino-4,4-dimethyl-N-(3-phenylpropyl)hexanamide
CID 65290908

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]pentyl]-4-methyl-4-(methyldisulfanyl)pentanamide?
The IUPAC name of N-[5-[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]pentyl]-4-methyl-4-(methyldisulfanyl)pentanamide (CID 143515763) is N-[5-[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]pentyl]-4-methyl-4-(methyldisulfanyl)pentanamide.
What is the SMILES notation for N-[5-[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]pentyl]-4-methyl-4-(methyldisulfanyl)pentanamide?
The canonical SMILES for N-[5-[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]pentyl]-4-methyl-4-(methyldisulfanyl)pentanamide is CSSC(C)(C)CCC(=O)NCCCCCc1cc(CO)nc(CN=O)c1.
What is the InChIKey of N-[5-[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]pentyl]-4-methyl-4-(methyldisulfanyl)pentanamide?
The InChIKey is GIRDUBRONVKGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3S2/c1-19(2,27-26-3)9-8-18(24)20-10-6-4-5-7-15-11-16(13-21-25)22-17(12-15)14-23/h11-12,23H,4-10,13-14H2,1-3H3,(H,20,24).
What are the key properties of N-[5-[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]pentyl]-4-methyl-4-(methyldisulfanyl)pentanamide?
N-[5-[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]pentyl]-4-methyl-4-(methyldisulfanyl)pentanamide has a molecular weight of 413.61 g/mol, XLogP of 4.24, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]pentyl]-4-methyl-4-(methyldisulfanyl)pentanamide is sourced from PubChem (CID 143515763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).