1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-en-3-yl)pyrrolidine-2-carboxamide

C20H32N4O5 — CID 143353105

IUPAC1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-en-3-yl)pyrrolidine-2-carboxamide
SMILESC=CCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC)C(C)(C)C)C(=O)C=O
InChIInChI=1S/C20H32N4O5/c1-6-7-9-13(15(26)12-25)22-17(27)14-10-8-11-24(14)18(28)16(20(2,3)4)23-19(29)21-5/h6,12-14,16H,1,7-11H2,2-5H3,(H,22,27)(H2,21,23,29)
InChIKeyWZYYADAXAMKNBS-UHFFFAOYSA-N
MW408.50 g/mol
LogP0.54
Rot. Bonds9

About 1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-en-3-yl)pyrrolidine-2-carboxamide

1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-en-3-yl)pyrrolidine-2-carboxamide (PubChem CID 143353105) has the molecular formula C20H32N4O5 and a molecular weight of 408.50 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-en-3-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-en-3-yl)pyrrolidine-2-carboxamide
PubChem CID143353105
Molecular FormulaC20H32N4O5
Molecular Weight408.50 g/mol
Exact Mass408.24
IUPAC Name1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-en-3-yl)pyrrolidine-2-carboxamide
SMILESC=CCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC)C(C)(C)C)C(=O)C=O
InChIInChI=1S/C20H32N4O5/c1-6-7-9-13(15(26)12-25)22-17(27)14-10-8-11-24(14)18(28)16(20(2,3)4)23-19(29)21-5/h6,12-14,16H,1,7-11H2,2-5H3,(H,22,27)(H2,21,23,29)
InChIKeyWZYYADAXAMKNBS-UHFFFAOYSA-N
XLogP0.54
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-methylprop-2-en-1-amine
CID 143357328
butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide
CID 143354931
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide
CID 58262796
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 70332502
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidine-2-carboxamide
CID 143314594
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidine-2-carboxamide
CID 143354355
(2S)-1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 143362862
1-[3,3-dimethyl-2-[1-(1-oxothiolan-2-yl)propylcarbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 143106058
(2S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
CID 70331543
ethane;2-methylpropyl 2-[[1-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate;propane
CID 143354877
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[2-(cyclopropylmethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143360265
1-(2-acetamido-3,3-dimethylbutanoyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 59540150

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-en-3-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-en-3-yl)pyrrolidine-2-carboxamide (CID 143353105) is 1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-en-3-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-en-3-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-en-3-yl)pyrrolidine-2-carboxamide is C=CCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC)C(C)(C)C)C(=O)C=O.
What is the InChIKey of 1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-en-3-yl)pyrrolidine-2-carboxamide?
The InChIKey is WZYYADAXAMKNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O5/c1-6-7-9-13(15(26)12-25)22-17(27)14-10-8-11-24(14)18(28)16(20(2,3)4)23-19(29)21-5/h6,12-14,16H,1,7-11H2,2-5H3,(H,22,27)(H2,21,23,29).
What are the key properties of 1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-en-3-yl)pyrrolidine-2-carboxamide?
1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-en-3-yl)pyrrolidine-2-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 0.54, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-en-3-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143353105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).