N-(3-amino-2,3-dioxopropyl)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

C22H39N5O5 — CID 143315628

IUPACN-(3-amino-2,3-dioxopropyl)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)C1CCN(C(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C)C1C(=O)NCC(=O)C(N)=O
InChIInChI=1S/C22H39N5O5/c1-12(2)13-9-10-27(15(13)18(30)24-11-14(28)17(23)29)19(31)16(21(3,4)5)25-20(32)26-22(6,7)8/h12-13,15-16H,9-11H2,1-8H3,(H2,23,29)(H,24,30)(H2,25,26,32)
InChIKeyLFDLDMYQHYLSBR-UHFFFAOYSA-N
MW453.58 g/mol
LogP0.54
Rot. Bonds7

About N-(3-amino-2,3-dioxopropyl)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

N-(3-amino-2,3-dioxopropyl)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143315628) has the molecular formula C22H39N5O5 and a molecular weight of 453.58 g/mol. Its IUPAC name is N-(3-amino-2,3-dioxopropyl)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-2,3-dioxopropyl)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID143315628
Molecular FormulaC22H39N5O5
Molecular Weight453.58 g/mol
Exact Mass453.30
IUPAC NameN-(3-amino-2,3-dioxopropyl)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)C1CCN(C(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C)C1C(=O)NCC(=O)C(N)=O
InChIInChI=1S/C22H39N5O5/c1-12(2)13-9-10-27(15(13)18(30)24-11-14(28)17(23)29)19(31)16(21(3,4)5)25-20(32)26-22(6,7)8/h12-13,15-16H,9-11H2,1-8H3,(H2,23,29)(H,24,30)(H2,25,26,32)
InChIKeyLFDLDMYQHYLSBR-UHFFFAOYSA-N
XLogP0.54
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(3-amino-2,3-dioxopropyl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
CID 143354682
1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 70287135
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 153208163
(2S,3R)-N-(1-amino-1,2-dioxoheptan-3-yl)-1-[2-(carbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143359672
(2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143102635
(3S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 163424013
(2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143355062
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide
CID 146686296
(2S,3R)-1-[(2S)-2-[[(2S)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-propan-2-ylpyrrolidine-2-carboxamide
CID 152960481
(2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 152904711
oxolan-3-yl (2S)-2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
CID 163565284
(2S,3R)-N-[1-cyclobutyl-3,4-dioxo-4-(phosphanylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-(phosphanylcarbamoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 163749327

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,3-dioxopropyl)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of N-(3-amino-2,3-dioxopropyl)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 143315628) is N-(3-amino-2,3-dioxopropyl)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(3-amino-2,3-dioxopropyl)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(3-amino-2,3-dioxopropyl)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is CC(C)C1CCN(C(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C)C1C(=O)NCC(=O)C(N)=O.
What is the InChIKey of N-(3-amino-2,3-dioxopropyl)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is LFDLDMYQHYLSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O5/c1-12(2)13-9-10-27(15(13)18(30)24-11-14(28)17(23)29)19(31)16(21(3,4)5)25-20(32)26-22(6,7)8/h12-13,15-16H,9-11H2,1-8H3,(H2,23,29)(H,24,30)(H2,25,26,32).
What are the key properties of N-(3-amino-2,3-dioxopropyl)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?
N-(3-amino-2,3-dioxopropyl)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 453.58 g/mol, XLogP of 0.54, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,3-dioxopropyl)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143315628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).