thiophen-3-ylmethyl 2-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate

C24H37N3O5S — CID 143352492

IUPACthiophen-3-ylmethyl 2-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate
SMILESCC(C)(C)CC(NC(=O)NC(C(=O)N1CCCC1C=O)C(C)(C)C)C(=O)OCc1ccsc1
InChIInChI=1S/C24H37N3O5S/c1-23(2,3)12-18(21(30)32-14-16-9-11-33-15-16)25-22(31)26-19(24(4,5)6)20(29)27-10-7-8-17(27)13-28/h9,11,13,15,17-19H,7-8,10,12,14H2,1-6H3,(H2,25,26,31)
InChIKeyHMDCMZYZBITOHJ-UHFFFAOYSA-N
MW479.64 g/mol
LogP3.50
Rot. Bonds8

About thiophen-3-ylmethyl 2-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate

thiophen-3-ylmethyl 2-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate (PubChem CID 143352492) has the molecular formula C24H37N3O5S and a molecular weight of 479.64 g/mol. Its IUPAC name is thiophen-3-ylmethyl 2-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate.

Molecular Properties

Compound Namethiophen-3-ylmethyl 2-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate
PubChem CID143352492
Molecular FormulaC24H37N3O5S
Molecular Weight479.64 g/mol
Exact Mass479.25
IUPAC Namethiophen-3-ylmethyl 2-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate
SMILESCC(C)(C)CC(NC(=O)NC(C(=O)N1CCCC1C=O)C(C)(C)C)C(=O)OCc1ccsc1
InChIInChI=1S/C24H37N3O5S/c1-23(2,3)12-18(21(30)32-14-16-9-11-33-15-16)25-22(31)26-19(24(4,5)6)20(29)27-10-7-8-17(27)13-28/h9,11,13,15,17-19H,7-8,10,12,14H2,1-6H3,(H2,25,26,31)
InChIKeyHMDCMZYZBITOHJ-UHFFFAOYSA-N
XLogP3.50
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.64
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 88871264
benzyl (2S)-2-[[(2S)-3,3-dimethyl-1-[(2S,3R)-2-(methylcarbamoyl)-3-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate
CID 143354735
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
benzyl 2-[[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;cyclohexane;2-methylpropane;2-oxo-N-prop-2-enyl-3-(sulfanylamino)hexanamide
CID 143360278
benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate
CID 58845804
1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(pyridin-4-ylmethyl)cyclohexyl]urea
CID 143354092
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
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
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
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
benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 131632935

Frequently Asked Questions

What is the IUPAC name of thiophen-3-ylmethyl 2-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate?
The IUPAC name of thiophen-3-ylmethyl 2-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate (CID 143352492) is thiophen-3-ylmethyl 2-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate.
What is the SMILES notation for thiophen-3-ylmethyl 2-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate?
The canonical SMILES for thiophen-3-ylmethyl 2-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate is CC(C)(C)CC(NC(=O)NC(C(=O)N1CCCC1C=O)C(C)(C)C)C(=O)OCc1ccsc1.
What is the InChIKey of thiophen-3-ylmethyl 2-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate?
The InChIKey is HMDCMZYZBITOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O5S/c1-23(2,3)12-18(21(30)32-14-16-9-11-33-15-16)25-22(31)26-19(24(4,5)6)20(29)27-10-7-8-17(27)13-28/h9,11,13,15,17-19H,7-8,10,12,14H2,1-6H3,(H2,25,26,31).
What are the key properties of thiophen-3-ylmethyl 2-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate?
thiophen-3-ylmethyl 2-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate has a molecular weight of 479.64 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-3-ylmethyl 2-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate is sourced from PubChem (CID 143352492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).