1-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]-3-[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]urea

C22H40N4O3S — CID 143104250

IUPAC1-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]-3-[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]urea
SMILESCSN(C)CC(NC(=O)NC(C(=O)N1CCCC1C=O)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C22H40N4O3S/c1-22(2,3)18(14-25(4)30-5)23-21(29)24-19(16-10-7-6-8-11-16)20(28)26-13-9-12-17(26)15-27/h15-19H,6-14H2,1-5H3,(H2,23,24,29)
InChIKeyBAZTVHITAYOQKT-UHFFFAOYSA-N
MW440.65 g/mol
LogP3.05
Rot. Bonds8

About 1-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]-3-[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]urea

1-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]-3-[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]urea (PubChem CID 143104250) has the molecular formula C22H40N4O3S and a molecular weight of 440.65 g/mol. Its IUPAC name is 1-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]-3-[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]urea.

Molecular Properties

Compound Name1-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]-3-[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]urea
PubChem CID143104250
Molecular FormulaC22H40N4O3S
Molecular Weight440.65 g/mol
Exact Mass440.28
IUPAC Name1-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]-3-[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]urea
SMILESCSN(C)CC(NC(=O)NC(C(=O)N1CCCC1C=O)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C22H40N4O3S/c1-22(2,3)18(14-25(4)30-5)23-21(29)24-19(16-10-7-6-8-11-16)20(28)26-13-9-12-17(26)15-27/h15-19H,6-14H2,1-5H3,(H2,23,24,29)
InChIKeyBAZTVHITAYOQKT-UHFFFAOYSA-N
XLogP3.05
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.65
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl N-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamate
CID 143315084
[(1R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]propyl]boronic acid
CID 70315201
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane
CID 143358620
N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;2-methylbutane
CID 143362558
1-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]-3-methylurea;ethane;N-methylhexan-2-amine;2-oxopropanal
CID 143104242
1-[3,3-dimethyl-1-[2-[propan-2-yl(sulfanyl)amino]ethylamino]butan-2-yl]-3-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 143354824
1-(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)-3-[1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]urea
CID 143360196
1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbaldehyde
CID 171105326
N-cyclopropyl-2-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-N-methylacetamide
CID 143354202
(1S,2S,5R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 70331803
(2S,3R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143351536
1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea
CID 143352818

Frequently Asked Questions

What is the IUPAC name of 1-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]-3-[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]urea?
The IUPAC name of 1-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]-3-[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]urea (CID 143104250) is 1-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]-3-[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]urea.
What is the SMILES notation for 1-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]-3-[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]urea?
The canonical SMILES for 1-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]-3-[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]urea is CSN(C)CC(NC(=O)NC(C(=O)N1CCCC1C=O)C1CCCCC1)C(C)(C)C.
What is the InChIKey of 1-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]-3-[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]urea?
The InChIKey is BAZTVHITAYOQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O3S/c1-22(2,3)18(14-25(4)30-5)23-21(29)24-19(16-10-7-6-8-11-16)20(28)26-13-9-12-17(26)15-27/h15-19H,6-14H2,1-5H3,(H2,23,24,29).
What are the key properties of 1-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]-3-[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]urea?
1-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]-3-[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]urea has a molecular weight of 440.65 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]-3-[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]urea is sourced from PubChem (CID 143104250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).