1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea

C23H33N3O4 — CID 143352818

IUPAC1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea
SMILESCC(C)C(NC(=O)NC(C(=O)N1CCCC1C=O)C(C)(C)C)C(=O)c1ccccc1
InChIInChI=1S/C23H33N3O4/c1-15(2)18(19(28)16-10-7-6-8-11-16)24-22(30)25-20(23(3,4)5)21(29)26-13-9-12-17(26)14-27/h6-8,10-11,14-15,17-18,20H,9,12-13H2,1-5H3,(H2,24,25,30)
InChIKeyCKBAPQSYEFKNRF-UHFFFAOYSA-N
MW415.53 g/mol
LogP2.80
Rot. Bonds7

About 1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea

1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea (PubChem CID 143352818) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is 1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea
PubChem CID143352818
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Name1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea
SMILESCC(C)C(NC(=O)NC(C(=O)N1CCCC1C=O)C(C)(C)C)C(=O)c1ccccc1
InChIInChI=1S/C23H33N3O4/c1-15(2)18(19(28)16-10-7-6-8-11-16)24-22(30)25-20(23(3,4)5)21(29)26-13-9-12-17(26)14-27/h6-8,10-11,14-15,17-18,20H,9,12-13H2,1-5H3,(H2,24,25,30)
InChIKeyCKBAPQSYEFKNRF-UHFFFAOYSA-N
XLogP2.80
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea;methylcyclobutane;2-oxo-3-(sulfanylamino)butanamide
CID 143362846
4-cyclopropyl-2-oxo-3-(sulfanylamino)butanamide;1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-pyridin-3-ylbutan-2-yl)urea
CID 143352439
N-(4-amino-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;methylcyclobutane;2-methylpropane
CID 143357012
benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 88871264
1-(1-cyclohexyl-2-oxo-2-phenylethyl)-3-[1-(2-formyl-4-propan-2-ylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 143361374
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(3S)-4-methyl-2-phenylpent-1-en-3-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
CID 70320129
N-cyclopropyl-2-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-N-methylacetamide
CID 143354202
thiophen-3-ylmethyl 2-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate
CID 143352492
(1R,2S,5S)-N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58846366
1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(pyridin-4-ylmethyl)cyclohexyl]urea
CID 143354092
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-3-methyl-1-oxobutan-2-yl)-3-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea;5-methyl-2-oxo-3-(sulfanylamino)octanamide
CID 143102423

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea?
The IUPAC name of 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) is 1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea.
What is the SMILES notation for 1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea?
The canonical SMILES for 1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea is CC(C)C(NC(=O)NC(C(=O)N1CCCC1C=O)C(C)(C)C)C(=O)c1ccccc1.
What is the InChIKey of 1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea?
The InChIKey is CKBAPQSYEFKNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-15(2)18(19(28)16-10-7-6-8-11-16)24-22(30)25-20(23(3,4)5)21(29)26-13-9-12-17(26)14-27/h6-8,10-11,14-15,17-18,20H,9,12-13H2,1-5H3,(H2,24,25,30).
What are the key properties of 1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea?
1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea has a molecular weight of 415.53 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea is sourced from PubChem (CID 143352818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).