4-cyano-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-dodecylsulfanylcarbothioylsulfanylpentanamide

C25H39N3O3S3 — CID 172784388

IUPAC4-cyano-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-dodecylsulfanylcarbothioylsulfanylpentanamide
SMILESCCCCCCCCCCCCSC(=S)SC(C)(C#N)CCC(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C25H39N3O3S3/c1-3-4-5-6-7-8-9-10-11-12-19-33-24(32)34-25(2,20-26)16-15-21(29)27-17-18-28-22(30)13-14-23(28)31/h13-14H,3-12,15-19H2,1-2H3,(H,27,29)
InChIKeyORNIIYYRPQGSND-UHFFFAOYSA-N
MW525.81 g/mol
LogP5.76
Rot. Bonds18

About 4-cyano-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-dodecylsulfanylcarbothioylsulfanylpentanamide

4-cyano-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-dodecylsulfanylcarbothioylsulfanylpentanamide (PubChem CID 172784388) has the molecular formula C25H39N3O3S3 and a molecular weight of 525.81 g/mol. Its IUPAC name is 4-cyano-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-dodecylsulfanylcarbothioylsulfanylpentanamide.

Molecular Properties

Compound Name4-cyano-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-dodecylsulfanylcarbothioylsulfanylpentanamide
PubChem CID172784388
Molecular FormulaC25H39N3O3S3
Molecular Weight525.81 g/mol
Exact Mass525.22
IUPAC Name4-cyano-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-dodecylsulfanylcarbothioylsulfanylpentanamide
SMILESCCCCCCCCCCCCSC(=S)SC(C)(C#N)CCC(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C25H39N3O3S3/c1-3-4-5-6-7-8-9-10-11-12-19-33-24(32)34-25(2,20-26)16-15-21(29)27-17-18-28-22(30)13-14-23(28)31/h13-14H,3-12,15-19H2,1-2H3,(H,27,29)
InChIKeyORNIIYYRPQGSND-UHFFFAOYSA-N
XLogP5.76
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.81
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-4-dodecylsulfanylcarbothioylsulfanyl-N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]pentanamide
CID 166529774
N-(2-aminoethyl)-4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanamide
CID 172516712
4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid
CID 158249922
4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid
CID 134500682
4-(2,5-dioxopyrrol-1-yl)-N-hexylbutanamide
CID 90175962
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-methyl-5-oxopentan-2-yl]sulfinyl-4-methylpentanamide
CID 159317108
4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[3-methyl-3-(3-methylbut-3-enoxy)butyl]pentanamide
CID 145127305
[4-cyano-1-(5-dodecylsulfanylcarbothioylsulfanylpentanoyloxy)butyl] 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate
CID 89351220
N-(3,3-dimethylbutyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 118446686
[2-[5-(2-bromopropan-2-yl)-3-hexylthiophen-2-yl]-2-methylpropyl] 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate
CID 89128101
2-[[4-[2-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoic acid
CID 175840851
tert-butyl N-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]carbamate
CID 154932340

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-dodecylsulfanylcarbothioylsulfanylpentanamide?
The IUPAC name of 4-cyano-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-dodecylsulfanylcarbothioylsulfanylpentanamide (CID 172784388) is 4-cyano-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-dodecylsulfanylcarbothioylsulfanylpentanamide.
What is the SMILES notation for 4-cyano-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-dodecylsulfanylcarbothioylsulfanylpentanamide?
The canonical SMILES for 4-cyano-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-dodecylsulfanylcarbothioylsulfanylpentanamide is CCCCCCCCCCCCSC(=S)SC(C)(C#N)CCC(=O)NCCN1C(=O)C=CC1=O.
What is the InChIKey of 4-cyano-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-dodecylsulfanylcarbothioylsulfanylpentanamide?
The InChIKey is ORNIIYYRPQGSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O3S3/c1-3-4-5-6-7-8-9-10-11-12-19-33-24(32)34-25(2,20-26)16-15-21(29)27-17-18-28-22(30)13-14-23(28)31/h13-14H,3-12,15-19H2,1-2H3,(H,27,29).
What are the key properties of 4-cyano-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-dodecylsulfanylcarbothioylsulfanylpentanamide?
4-cyano-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-dodecylsulfanylcarbothioylsulfanylpentanamide has a molecular weight of 525.81 g/mol, XLogP of 5.76, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-dodecylsulfanylcarbothioylsulfanylpentanamide is sourced from PubChem (CID 172784388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).