N,3-dimethyl-3-(pyridin-2-yldisulfanyl)butanamide;(2,5-dioxopyrrolidin-1-yl) 3-methyl-3-(pyridin-2-yldisulfanyl)butanoate;heptane-1-thiol;3-(heptyldisulfanyl)-N,3-dimethylbutanamide

C45H75N5O6S7 — CID 159881577

IUPACN,3-dimethyl-3-(pyridin-2-yldisulfanyl)butanamide;(2,5-dioxopyrrolidin-1-yl) 3-methyl-3-(pyridin-2-yldisulfanyl)butanoate;heptane-1-thiol;3-(heptyldisulfanyl)-N,3-dimethylbutanamide
SMILESCC(C)(CC(=O)ON1C(=O)CCC1=O)SSc1ccccn1.CCCCCCCS.CCCCCCCSSC(C)(C)CC(=O)NC.CNC(=O)CC(C)(C)SSc1ccccn1
InChIInChI=1S/C14H16N2O4S2.C13H27NOS2.C11H16N2OS2.C7H16S/c1-14(2,22-21-10-5-3-4-8-15-10)9-13(19)20-16-11(17)6-7-12(16)18;1-5-6-7-8-9-10-16-17-13(2,3)11-12(15)14-4;1-11(2,8-9(14)12-3)16-15-10-6-4-5-7-13-10;1-2-3-4-5-6-7-8/h3-5,8H,6-7,9H2,1-2H3;5-11H2,1-4H3,(H,14,15);4-7H,8H2,1-3H3,(H,12,14);8H,2-7H2,1H3
InChIKeyNTOYSIZCJWHMHD-UHFFFAOYSA-N
MW1006.59 g/mol
LogP12.47
Rot. Bonds26

About N,3-dimethyl-3-(pyridin-2-yldisulfanyl)butanamide;(2,5-dioxopyrrolidin-1-yl) 3-methyl-3-(pyridin-2-yldisulfanyl)butanoate;heptane-1-thiol;3-(heptyldisulfanyl)-N,3-dimethylbutanamide

N,3-dimethyl-3-(pyridin-2-yldisulfanyl)butanamide;(2,5-dioxopyrrolidin-1-yl) 3-methyl-3-(pyridin-2-yldisulfanyl)butanoate;heptane-1-thiol;3-(heptyldisulfanyl)-N,3-dimethylbutanamide (PubChem CID 159881577) has the molecular formula C45H75N5O6S7 and a molecular weight of 1006.59 g/mol. Its IUPAC name is N,3-dimethyl-3-(pyridin-2-yldisulfanyl)butanamide;(2,5-dioxopyrrolidin-1-yl) 3-methyl-3-(pyridin-2-yldisulfanyl)butanoate;heptane-1-thiol;3-(heptyldisulfanyl)-N,3-dimethylbutanamide.

Molecular Properties

Compound NameN,3-dimethyl-3-(pyridin-2-yldisulfanyl)butanamide;(2,5-dioxopyrrolidin-1-yl) 3-methyl-3-(pyridin-2-yldisulfanyl)butanoate;heptane-1-thiol;3-(heptyldisulfanyl)-N,3-dimethylbutanamide
PubChem CID159881577
Molecular FormulaC45H75N5O6S7
Molecular Weight1006.59 g/mol
Exact Mass1005.38
IUPAC NameN,3-dimethyl-3-(pyridin-2-yldisulfanyl)butanamide;(2,5-dioxopyrrolidin-1-yl) 3-methyl-3-(pyridin-2-yldisulfanyl)butanoate;heptane-1-thiol;3-(heptyldisulfanyl)-N,3-dimethylbutanamide
SMILESCC(C)(CC(=O)ON1C(=O)CCC1=O)SSc1ccccn1.CCCCCCCS.CCCCCCCSSC(C)(C)CC(=O)NC.CNC(=O)CC(C)(C)SSc1ccccn1
InChIInChI=1S/C14H16N2O4S2.C13H27NOS2.C11H16N2OS2.C7H16S/c1-14(2,22-21-10-5-3-4-8-15-10)9-13(19)20-16-11(17)6-7-12(16)18;1-5-6-7-8-9-10-16-17-13(2,3)11-12(15)14-4;1-11(2,8-9(14)12-3)16-15-10-6-4-5-7-13-10;1-2-3-4-5-6-7-8/h3-5,8H,6-7,9H2,1-2H3;5-11H2,1-4H3,(H,14,15);4-7H,8H2,1-3H3,(H,12,14);8H,2-7H2,1H3
InChIKeyNTOYSIZCJWHMHD-UHFFFAOYSA-N
XLogP12.47
TPSA147.66 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001006.59
LogP ≤ 512.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-3-(pyridin-2-yldisulfanyl)butanamide;(2,5-dioxopyrrolidin-1-yl) 3-methyl-3-(pyridin-2-yldisulfanyl)butanoate;heptane-1-thiol;3-(heptyldisulfanyl)-N,3-dimethylbutanamide?
The IUPAC name of N,3-dimethyl-3-(pyridin-2-yldisulfanyl)butanamide;(2,5-dioxopyrrolidin-1-yl) 3-methyl-3-(pyridin-2-yldisulfanyl)butanoate;heptane-1-thiol;3-(heptyldisulfanyl)-N,3-dimethylbutanamide (CID 159881577) is N,3-dimethyl-3-(pyridin-2-yldisulfanyl)butanamide;(2,5-dioxopyrrolidin-1-yl) 3-methyl-3-(pyridin-2-yldisulfanyl)butanoate;heptane-1-thiol;3-(heptyldisulfanyl)-N,3-dimethylbutanamide.
What is the SMILES notation for N,3-dimethyl-3-(pyridin-2-yldisulfanyl)butanamide;(2,5-dioxopyrrolidin-1-yl) 3-methyl-3-(pyridin-2-yldisulfanyl)butanoate;heptane-1-thiol;3-(heptyldisulfanyl)-N,3-dimethylbutanamide?
The canonical SMILES for N,3-dimethyl-3-(pyridin-2-yldisulfanyl)butanamide;(2,5-dioxopyrrolidin-1-yl) 3-methyl-3-(pyridin-2-yldisulfanyl)butanoate;heptane-1-thiol;3-(heptyldisulfanyl)-N,3-dimethylbutanamide is CC(C)(CC(=O)ON1C(=O)CCC1=O)SSc1ccccn1.CCCCCCCS.CCCCCCCSSC(C)(C)CC(=O)NC.CNC(=O)CC(C)(C)SSc1ccccn1.
What is the InChIKey of N,3-dimethyl-3-(pyridin-2-yldisulfanyl)butanamide;(2,5-dioxopyrrolidin-1-yl) 3-methyl-3-(pyridin-2-yldisulfanyl)butanoate;heptane-1-thiol;3-(heptyldisulfanyl)-N,3-dimethylbutanamide?
The InChIKey is NTOYSIZCJWHMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S2.C13H27NOS2.C11H16N2OS2.C7H16S/c1-14(2,22-21-10-5-3-4-8-15-10)9-13(19)20-16-11(17)6-7-12(16)18;1-5-6-7-8-9-10-16-17-13(2,3)11-12(15)14-4;1-11(2,8-9(14)12-3)16-15-10-6-4-5-7-13-10;1-2-3-4-5-6-7-8/h3-5,8H,6-7,9H2,1-2H3;5-11H2,1-4H3,(H,14,15);4-7H,8H2,1-3H3,(H,12,14);8H,2-7H2,1H3.
What are the key properties of N,3-dimethyl-3-(pyridin-2-yldisulfanyl)butanamide;(2,5-dioxopyrrolidin-1-yl) 3-methyl-3-(pyridin-2-yldisulfanyl)butanoate;heptane-1-thiol;3-(heptyldisulfanyl)-N,3-dimethylbutanamide?
N,3-dimethyl-3-(pyridin-2-yldisulfanyl)butanamide;(2,5-dioxopyrrolidin-1-yl) 3-methyl-3-(pyridin-2-yldisulfanyl)butanoate;heptane-1-thiol;3-(heptyldisulfanyl)-N,3-dimethylbutanamide has a molecular weight of 1006.59 g/mol, XLogP of 12.47, 26 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-3-(pyridin-2-yldisulfanyl)butanamide;(2,5-dioxopyrrolidin-1-yl) 3-methyl-3-(pyridin-2-yldisulfanyl)butanoate;heptane-1-thiol;3-(heptyldisulfanyl)-N,3-dimethylbutanamide is sourced from PubChem (CID 159881577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).