2-methylpentan-2-yl N-[1-cyclohexyl-2-[2-(3-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl]prop-2-enyl]carbamate

C25H43N3O4 — CID 142268563

IUPAC2-methylpentan-2-yl N-[1-cyclohexyl-2-[2-(3-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl]prop-2-enyl]carbamate
SMILESC=C(C(NC(=O)OC(C)(C)CCC)C1CCCCC1)N1CCCC1C(=O)NC(C)C(C)=O
InChIInChI=1S/C25H43N3O4/c1-7-15-25(5,6)32-24(31)27-22(20-12-9-8-10-13-20)18(3)28-16-11-14-21(28)23(30)26-17(2)19(4)29/h17,20-22H,3,7-16H2,1-2,4-6H3,(H,26,30)(H,27,31)
InChIKeyBAYUUSWYIKEDRG-UHFFFAOYSA-N
MW449.64 g/mol
LogP4.31
Rot. Bonds10

About 2-methylpentan-2-yl N-[1-cyclohexyl-2-[2-(3-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl]prop-2-enyl]carbamate

2-methylpentan-2-yl N-[1-cyclohexyl-2-[2-(3-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl]prop-2-enyl]carbamate (PubChem CID 142268563) has the molecular formula C25H43N3O4 and a molecular weight of 449.64 g/mol. Its IUPAC name is 2-methylpentan-2-yl N-[1-cyclohexyl-2-[2-(3-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl]prop-2-enyl]carbamate.

Molecular Properties

Compound Name2-methylpentan-2-yl N-[1-cyclohexyl-2-[2-(3-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl]prop-2-enyl]carbamate
PubChem CID142268563
Molecular FormulaC25H43N3O4
Molecular Weight449.64 g/mol
Exact Mass449.33
IUPAC Name2-methylpentan-2-yl N-[1-cyclohexyl-2-[2-(3-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl]prop-2-enyl]carbamate
SMILESC=C(C(NC(=O)OC(C)(C)CCC)C1CCCCC1)N1CCCC1C(=O)NC(C)C(C)=O
InChIInChI=1S/C25H43N3O4/c1-7-15-25(5,6)32-24(31)27-22(20-12-9-8-10-13-20)18(3)28-16-11-14-21(28)23(30)26-17(2)19(4)29/h17,20-22H,3,7-16H2,1-2,4-6H3,(H,26,30)(H,27,31)
InChIKeyBAYUUSWYIKEDRG-UHFFFAOYSA-N
XLogP4.31
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylbutan-2-yl N-[1-cyclohexyl-2-oxo-2-[2-[1-[2-(2-oxopropylcarbamoyl)prop-2-enylamino]ethenyl]pyrrolidin-1-yl]ethyl]carbamate
CID 143359104
butane;3-methylpentan-3-yl N-[2-[2-[(1-amino-5-methyl-1,2-dioxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate;propane
CID 142268339
but-1-ene;ethenamine;2-methylpentan-2-yl N-[1-cyclohexyl-2-[(3R)-2-[(8,8-dimethyl-3,6-dimethylidenedecan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143353287
tert-butyl N-[2-[[3-[[(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]ethyl]carbamate
CID 58262818
(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid
CID 166747936
tert-butyl N-[1-cyclohexyl-2-[2-[[4-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143357005
1-(2-amino-2-cyclohexylacetyl)-N-(3-carbamoylbut-3-en-2-yl)pyrrolidine-2-carboxamide
CID 143351782
tert-butyl 2-[[2-[2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate;methylcyclobutane;propane
CID 143101691
tert-butyl 3-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate;propane
CID 160600218
N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3-cyclohexyl-3-[1-(4-methylcyclohexyl)oxyethenylamino]prop-1-en-2-yl]pyrrolidine-2-carboxamide;ethane
CID 142110138
tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;dichloromethane
CID 159750283
3-[[1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxobutanoyl cyanide
CID 143353459

Frequently Asked Questions

What is the IUPAC name of 2-methylpentan-2-yl N-[1-cyclohexyl-2-[2-(3-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl]prop-2-enyl]carbamate?
The IUPAC name of 2-methylpentan-2-yl N-[1-cyclohexyl-2-[2-(3-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl]prop-2-enyl]carbamate (CID 142268563) is 2-methylpentan-2-yl N-[1-cyclohexyl-2-[2-(3-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl]prop-2-enyl]carbamate.
What is the SMILES notation for 2-methylpentan-2-yl N-[1-cyclohexyl-2-[2-(3-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl]prop-2-enyl]carbamate?
The canonical SMILES for 2-methylpentan-2-yl N-[1-cyclohexyl-2-[2-(3-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl]prop-2-enyl]carbamate is C=C(C(NC(=O)OC(C)(C)CCC)C1CCCCC1)N1CCCC1C(=O)NC(C)C(C)=O.
What is the InChIKey of 2-methylpentan-2-yl N-[1-cyclohexyl-2-[2-(3-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl]prop-2-enyl]carbamate?
The InChIKey is BAYUUSWYIKEDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N3O4/c1-7-15-25(5,6)32-24(31)27-22(20-12-9-8-10-13-20)18(3)28-16-11-14-21(28)23(30)26-17(2)19(4)29/h17,20-22H,3,7-16H2,1-2,4-6H3,(H,26,30)(H,27,31).
What are the key properties of 2-methylpentan-2-yl N-[1-cyclohexyl-2-[2-(3-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl]prop-2-enyl]carbamate?
2-methylpentan-2-yl N-[1-cyclohexyl-2-[2-(3-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl]prop-2-enyl]carbamate has a molecular weight of 449.64 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentan-2-yl N-[1-cyclohexyl-2-[2-(3-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl]prop-2-enyl]carbamate is sourced from PubChem (CID 142268563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).