N-(1,5-dimethylpyrrol-3-yl)-4-methyl-4-(methyldisulfanyl)pentanamide;N-(5-formyl-1-methylpyrrol-3-yl)formamide;methanol

C21H34N4O4S2 — CID 142617315

IUPACN-(1,5-dimethylpyrrol-3-yl)-4-methyl-4-(methyldisulfanyl)pentanamide;N-(5-formyl-1-methylpyrrol-3-yl)formamide;methanol
SMILESCO.CSSC(C)(C)CCC(=O)Nc1cc(C)n(C)c1.Cn1cc(NC=O)cc1C=O
InChIInChI=1S/C13H22N2OS2.C7H8N2O2.CH4O/c1-10-8-11(9-15(10)4)14-12(16)6-7-13(2,3)18-17-5;1-9-3-6(8-5-11)2-7(9)4-10;1-2/h8-9H,6-7H2,1-5H3,(H,14,16);2-5H,1H3,(H,8,11);2H,1H3
InChIKeyURBWYGZZSXYDAG-UHFFFAOYSA-N
MW470.66 g/mol
LogP3.86
Rot. Bonds9

About N-(1,5-dimethylpyrrol-3-yl)-4-methyl-4-(methyldisulfanyl)pentanamide;N-(5-formyl-1-methylpyrrol-3-yl)formamide;methanol

N-(1,5-dimethylpyrrol-3-yl)-4-methyl-4-(methyldisulfanyl)pentanamide;N-(5-formyl-1-methylpyrrol-3-yl)formamide;methanol (PubChem CID 142617315) has the molecular formula C21H34N4O4S2 and a molecular weight of 470.66 g/mol. Its IUPAC name is N-(1,5-dimethylpyrrol-3-yl)-4-methyl-4-(methyldisulfanyl)pentanamide;N-(5-formyl-1-methylpyrrol-3-yl)formamide;methanol.

Molecular Properties

Compound NameN-(1,5-dimethylpyrrol-3-yl)-4-methyl-4-(methyldisulfanyl)pentanamide;N-(5-formyl-1-methylpyrrol-3-yl)formamide;methanol
PubChem CID142617315
Molecular FormulaC21H34N4O4S2
Molecular Weight470.66 g/mol
Exact Mass470.20
IUPAC NameN-(1,5-dimethylpyrrol-3-yl)-4-methyl-4-(methyldisulfanyl)pentanamide;N-(5-formyl-1-methylpyrrol-3-yl)formamide;methanol
SMILESCO.CSSC(C)(C)CCC(=O)Nc1cc(C)n(C)c1.Cn1cc(NC=O)cc1C=O
InChIInChI=1S/C13H22N2OS2.C7H8N2O2.CH4O/c1-10-8-11(9-15(10)4)14-12(16)6-7-13(2,3)18-17-5;1-9-3-6(8-5-11)2-7(9)4-10;1-2/h8-9H,6-7H2,1-5H3,(H,14,16);2-5H,1H3,(H,8,11);2H,1H3
InChIKeyURBWYGZZSXYDAG-UHFFFAOYSA-N
XLogP3.86
TPSA105.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.66
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethylpyrrol-3-yl)-4-methyl-4-(methyldisulfanyl)pentanamide;N-(5-formyl-1-methylpyrrol-3-yl)formamide;methanol?
The IUPAC name of N-(1,5-dimethylpyrrol-3-yl)-4-methyl-4-(methyldisulfanyl)pentanamide;N-(5-formyl-1-methylpyrrol-3-yl)formamide;methanol (CID 142617315) is N-(1,5-dimethylpyrrol-3-yl)-4-methyl-4-(methyldisulfanyl)pentanamide;N-(5-formyl-1-methylpyrrol-3-yl)formamide;methanol.
What is the SMILES notation for N-(1,5-dimethylpyrrol-3-yl)-4-methyl-4-(methyldisulfanyl)pentanamide;N-(5-formyl-1-methylpyrrol-3-yl)formamide;methanol?
The canonical SMILES for N-(1,5-dimethylpyrrol-3-yl)-4-methyl-4-(methyldisulfanyl)pentanamide;N-(5-formyl-1-methylpyrrol-3-yl)formamide;methanol is CO.CSSC(C)(C)CCC(=O)Nc1cc(C)n(C)c1.Cn1cc(NC=O)cc1C=O.
What is the InChIKey of N-(1,5-dimethylpyrrol-3-yl)-4-methyl-4-(methyldisulfanyl)pentanamide;N-(5-formyl-1-methylpyrrol-3-yl)formamide;methanol?
The InChIKey is URBWYGZZSXYDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS2.C7H8N2O2.CH4O/c1-10-8-11(9-15(10)4)14-12(16)6-7-13(2,3)18-17-5;1-9-3-6(8-5-11)2-7(9)4-10;1-2/h8-9H,6-7H2,1-5H3,(H,14,16);2-5H,1H3,(H,8,11);2H,1H3.
What are the key properties of N-(1,5-dimethylpyrrol-3-yl)-4-methyl-4-(methyldisulfanyl)pentanamide;N-(5-formyl-1-methylpyrrol-3-yl)formamide;methanol?
N-(1,5-dimethylpyrrol-3-yl)-4-methyl-4-(methyldisulfanyl)pentanamide;N-(5-formyl-1-methylpyrrol-3-yl)formamide;methanol has a molecular weight of 470.66 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethylpyrrol-3-yl)-4-methyl-4-(methyldisulfanyl)pentanamide;N-(5-formyl-1-methylpyrrol-3-yl)formamide;methanol is sourced from PubChem (CID 142617315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).