N-cyclopentyl-4-[[3-[3-[(4-hydroperoxy-1-adamantyl)-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide

C31H47N3O6S — CID 163931474

IUPACN-cyclopentyl-4-[[3-[3-[(4-hydroperoxy-1-adamantyl)-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide
SMILESCN(C(=O)CCSC1CC(=O)N(CC2CCC(C(=O)NC3CCCC3)CC2)C1=O)C12CC3CC(C1)C(OO)C(C3)C2
InChIInChI=1S/C31H47N3O6S/c1-33(31-15-20-12-22(16-31)28(40-39)23(13-20)17-31)26(35)10-11-41-25-14-27(36)34(30(25)38)18-19-6-8-21(9-7-19)29(37)32-24-4-2-3-5-24/h19-25,28,39H,2-18H2,1H3,(H,32,37)
InChIKeyRJAQLCDLEXVBHU-UHFFFAOYSA-N
MW589.80 g/mol
LogP4.00
Rot. Bonds10

About N-cyclopentyl-4-[[3-[3-[(4-hydroperoxy-1-adamantyl)-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide

N-cyclopentyl-4-[[3-[3-[(4-hydroperoxy-1-adamantyl)-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide (PubChem CID 163931474) has the molecular formula C31H47N3O6S and a molecular weight of 589.80 g/mol. Its IUPAC name is N-cyclopentyl-4-[[3-[3-[(4-hydroperoxy-1-adamantyl)-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-4-[[3-[3-[(4-hydroperoxy-1-adamantyl)-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide
PubChem CID163931474
Molecular FormulaC31H47N3O6S
Molecular Weight589.80 g/mol
Exact Mass589.32
IUPAC NameN-cyclopentyl-4-[[3-[3-[(4-hydroperoxy-1-adamantyl)-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide
SMILESCN(C(=O)CCSC1CC(=O)N(CC2CCC(C(=O)NC3CCCC3)CC2)C1=O)C12CC3CC(C1)C(OO)C(C3)C2
InChIInChI=1S/C31H47N3O6S/c1-33(31-15-20-12-22(16-31)28(40-39)23(13-20)17-31)26(35)10-11-41-25-14-27(36)34(30(25)38)18-19-6-8-21(9-7-19)29(37)32-24-4-2-3-5-24/h19-25,28,39H,2-18H2,1H3,(H,32,37)
InChIKeyRJAQLCDLEXVBHU-UHFFFAOYSA-N
XLogP4.00
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.80
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(3R)-3-[[5-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-2-adamantyl]peroxy]cyclohexyl] N-[4-[[(4Z)-cyclonon-4-en-1-yl]oxymethyl]phenyl]carbamate
CID 138625654
1-[(4-acetylcyclohexyl)methyl]-3-(3-deuterio-3-oxopropyl)sulfanylpyrrolidine-2,5-dione
CID 160707921
N-cyclodecyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide
CID 138492356
methyl (2S)-2-[3-[1-[(4-but-1-en-2-ylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate
CID 160815612
N-methyl-4-[[3-[11-methyl-11-(2-methylpentan-2-ylcarbamoylamino)-5-oxododecyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide
CID 162781720
4-[(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)methyl]-N-hydroxycyclohexane-1-carboxamide;ethane;molecular hydrogen
CID 144786297
1-[(4-acetylcyclohexyl)methyl]-3-methylsulfanylpyrrolidine-2,5-dione
CID 18711322
6-[[4-[[3-(5-aminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]hexoxy-sulfanylphosphinous acid
CID 170585179
1-[(4-acetylcyclohexyl)methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 134491687
(2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-(2-methyl-3-oxobutan-2-yl)oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
CID 134600083
acetaldehyde;N-cyclohexylcyclopropanecarboxamide
CID 143959717
ethane;4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 145431015

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-[[3-[3-[(4-hydroperoxy-1-adamantyl)-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-cyclopentyl-4-[[3-[3-[(4-hydroperoxy-1-adamantyl)-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide (CID 163931474) is N-cyclopentyl-4-[[3-[3-[(4-hydroperoxy-1-adamantyl)-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-cyclopentyl-4-[[3-[3-[(4-hydroperoxy-1-adamantyl)-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-cyclopentyl-4-[[3-[3-[(4-hydroperoxy-1-adamantyl)-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide is CN(C(=O)CCSC1CC(=O)N(CC2CCC(C(=O)NC3CCCC3)CC2)C1=O)C12CC3CC(C1)C(OO)C(C3)C2.
What is the InChIKey of N-cyclopentyl-4-[[3-[3-[(4-hydroperoxy-1-adamantyl)-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide?
The InChIKey is RJAQLCDLEXVBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O6S/c1-33(31-15-20-12-22(16-31)28(40-39)23(13-20)17-31)26(35)10-11-41-25-14-27(36)34(30(25)38)18-19-6-8-21(9-7-19)29(37)32-24-4-2-3-5-24/h19-25,28,39H,2-18H2,1H3,(H,32,37).
What are the key properties of N-cyclopentyl-4-[[3-[3-[(4-hydroperoxy-1-adamantyl)-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide?
N-cyclopentyl-4-[[3-[3-[(4-hydroperoxy-1-adamantyl)-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide has a molecular weight of 589.80 g/mol, XLogP of 4.00, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-[[3-[3-[(4-hydroperoxy-1-adamantyl)-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 163931474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).