N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[[3-(propyldisulfanyl)propanoylamino]methyl]cyclopentane-1-carboxamide

C19H29N3O4S2 — CID 123433347

IUPACN-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[[3-(propyldisulfanyl)propanoylamino]methyl]cyclopentane-1-carboxamide
SMILESCCCSSCCC(=O)NCC1CCC(C(=O)NCCN2C(=O)C=CC2=O)C1
InChIInChI=1S/C19H29N3O4S2/c1-2-10-27-28-11-7-16(23)21-13-14-3-4-15(12-14)19(26)20-8-9-22-17(24)5-6-18(22)25/h5-6,14-15H,2-4,7-13H2,1H3,(H,20,26)(H,21,23)
InChIKeyFRHGDSSRTJHZIF-UHFFFAOYSA-N
MW427.59 g/mol
LogP1.74
Rot. Bonds12

About N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[[3-(propyldisulfanyl)propanoylamino]methyl]cyclopentane-1-carboxamide

N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[[3-(propyldisulfanyl)propanoylamino]methyl]cyclopentane-1-carboxamide (PubChem CID 123433347) has the molecular formula C19H29N3O4S2 and a molecular weight of 427.59 g/mol. Its IUPAC name is N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[[3-(propyldisulfanyl)propanoylamino]methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[[3-(propyldisulfanyl)propanoylamino]methyl]cyclopentane-1-carboxamide
PubChem CID123433347
Molecular FormulaC19H29N3O4S2
Molecular Weight427.59 g/mol
Exact Mass427.16
IUPAC NameN-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[[3-(propyldisulfanyl)propanoylamino]methyl]cyclopentane-1-carboxamide
SMILESCCCSSCCC(=O)NCC1CCC(C(=O)NCCN2C(=O)C=CC2=O)C1
InChIInChI=1S/C19H29N3O4S2/c1-2-10-27-28-11-7-16(23)21-13-14-3-4-15(12-14)19(26)20-8-9-22-17(24)5-6-18(22)25/h5-6,14-15H,2-4,7-13H2,1H3,(H,20,26)(H,21,23)
InChIKeyFRHGDSSRTJHZIF-UHFFFAOYSA-N
XLogP1.74
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(3R)-3-tert-butyl-N-[4-(2,5-dioxopyrrol-1-yl)butyl]cyclopentane-1-carboxamide
CID 134402013
N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-[[6-[3-(2-methoxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxamide
CID 142439607
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide
CID 130219574
tert-butyl (3R)-3-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]pyrrolidine-1-carboxylate
CID 118287880
N-[(3-chlorocyclopentyl)methyl]butanamide
CID 106126960
6-(2,5-dioxopyrrol-1-yl)-N-[[(3S)-pyrrolidin-3-yl]methyl]hexanamide
CID 90065514
CID 158801537
CID 158801537
N-[(3-methylcyclopentyl)methyl]butanamide
CID 107415486
N-[(3-chlorocyclopentyl)methyl]pentanamide
CID 106127433
4-(2,5-dioxopyrrol-1-yl)-N-hexylbutanamide
CID 90175962
N-(2,2-dimethylpropyl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide;ethane
CID 145240187
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-(2-ethylsulfanylcarbothioylsulfanylpropanoylamino)ethyl]cyclohexane-1-carboxamide
CID 167250486

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[[3-(propyldisulfanyl)propanoylamino]methyl]cyclopentane-1-carboxamide?
The IUPAC name of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[[3-(propyldisulfanyl)propanoylamino]methyl]cyclopentane-1-carboxamide (CID 123433347) is N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[[3-(propyldisulfanyl)propanoylamino]methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[[3-(propyldisulfanyl)propanoylamino]methyl]cyclopentane-1-carboxamide?
The canonical SMILES for N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[[3-(propyldisulfanyl)propanoylamino]methyl]cyclopentane-1-carboxamide is CCCSSCCC(=O)NCC1CCC(C(=O)NCCN2C(=O)C=CC2=O)C1.
What is the InChIKey of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[[3-(propyldisulfanyl)propanoylamino]methyl]cyclopentane-1-carboxamide?
The InChIKey is FRHGDSSRTJHZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S2/c1-2-10-27-28-11-7-16(23)21-13-14-3-4-15(12-14)19(26)20-8-9-22-17(24)5-6-18(22)25/h5-6,14-15H,2-4,7-13H2,1H3,(H,20,26)(H,21,23).
What are the key properties of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[[3-(propyldisulfanyl)propanoylamino]methyl]cyclopentane-1-carboxamide?
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[[3-(propyldisulfanyl)propanoylamino]methyl]cyclopentane-1-carboxamide has a molecular weight of 427.59 g/mol, XLogP of 1.74, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[[3-(propyldisulfanyl)propanoylamino]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 123433347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).