3-[[1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxobutanoyl cyanide

C19H28N4O4 — CID 143353459

IUPAC3-[[1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxobutanoyl cyanide
SMILESCNC(C(=O)N1CCCC1C(=O)NC(C)C(=O)C(=O)C#N)C1CCCCC1
InChIInChI=1S/C19H28N4O4/c1-12(17(25)15(24)11-20)22-18(26)14-9-6-10-23(14)19(27)16(21-2)13-7-4-3-5-8-13/h12-14,16,21H,3-10H2,1-2H3,(H,22,26)
InChIKeyUWHHRBCUSKAKTL-UHFFFAOYSA-N
MW376.46 g/mol
LogP0.31
Rot. Bonds7

About 3-[[1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxobutanoyl cyanide

3-[[1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxobutanoyl cyanide (PubChem CID 143353459) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is 3-[[1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxobutanoyl cyanide.

Molecular Properties

Compound Name3-[[1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxobutanoyl cyanide
PubChem CID143353459
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Name3-[[1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxobutanoyl cyanide
SMILESCNC(C(=O)N1CCCC1C(=O)NC(C)C(=O)C(=O)C#N)C1CCCCC1
InChIInChI=1S/C19H28N4O4/c1-12(17(25)15(24)11-20)22-18(26)14-9-6-10-23(14)19(27)16(21-2)13-7-4-3-5-8-13/h12-14,16,21H,3-10H2,1-2H3,(H,22,26)
InChIKeyUWHHRBCUSKAKTL-UHFFFAOYSA-N
XLogP0.31
TPSA119.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 58492264
1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;hydrobromide
CID 175808020
1-(2-amino-2-cyclohexylacetyl)-N-(3-carbamoylbut-3-en-2-yl)pyrrolidine-2-carboxamide
CID 143351782
(2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxamide
CID 143102037
(2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 70943025
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
2-[[1-(2-methylpropanoyl)piperidine-2-carbonyl]amino]propanoic acid
CID 119349092
(2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[[1-[benzyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]pyrrolidine-2-carboxamide
CID 143102142
N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide;2,2-dimethylpropane;ethane;N-ethylformamide;methanol
CID 143353358
(2S)-1-[(2S)-2-cyclohexyl-2-formamidoacetyl]pyrrolidine-2-carboxylic acid
CID 88885614
(2S)-1-[(2S)-2-hydroxypropanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 14607704
1-[2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-N-phenylpyrrolidine-2-carboxamide
CID 91170695

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxobutanoyl cyanide?
The IUPAC name of 3-[[1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxobutanoyl cyanide (CID 143353459) is 3-[[1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxobutanoyl cyanide.
What is the SMILES notation for 3-[[1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxobutanoyl cyanide?
The canonical SMILES for 3-[[1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxobutanoyl cyanide is CNC(C(=O)N1CCCC1C(=O)NC(C)C(=O)C(=O)C#N)C1CCCCC1.
What is the InChIKey of 3-[[1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxobutanoyl cyanide?
The InChIKey is UWHHRBCUSKAKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-12(17(25)15(24)11-20)22-18(26)14-9-6-10-23(14)19(27)16(21-2)13-7-4-3-5-8-13/h12-14,16,21H,3-10H2,1-2H3,(H,22,26).
What are the key properties of 3-[[1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxobutanoyl cyanide?
3-[[1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxobutanoyl cyanide has a molecular weight of 376.46 g/mol, XLogP of 0.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxobutanoyl cyanide is sourced from PubChem (CID 143353459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).