1-(2-amino-2-cyclohexylacetyl)-N-(3-carbamoylbut-3-en-2-yl)pyrrolidine-2-carboxamide

C18H30N4O3 — CID 143351782

IUPAC1-(2-amino-2-cyclohexylacetyl)-N-(3-carbamoylbut-3-en-2-yl)pyrrolidine-2-carboxamide
SMILESC=C(C(N)=O)C(C)NC(=O)C1CCCN1C(=O)C(N)C1CCCCC1
InChIInChI=1S/C18H30N4O3/c1-11(16(20)23)12(2)21-17(24)14-9-6-10-22(14)18(25)15(19)13-7-4-3-5-8-13/h12-15H,1,3-10,19H2,2H3,(H2,20,23)(H,21,24)
InChIKeyINUAVJPKMMKRDP-UHFFFAOYSA-N
MW350.46 g/mol
LogP0.43
Rot. Bonds6

About 1-(2-amino-2-cyclohexylacetyl)-N-(3-carbamoylbut-3-en-2-yl)pyrrolidine-2-carboxamide

1-(2-amino-2-cyclohexylacetyl)-N-(3-carbamoylbut-3-en-2-yl)pyrrolidine-2-carboxamide (PubChem CID 143351782) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-(2-amino-2-cyclohexylacetyl)-N-(3-carbamoylbut-3-en-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-amino-2-cyclohexylacetyl)-N-(3-carbamoylbut-3-en-2-yl)pyrrolidine-2-carboxamide
PubChem CID143351782
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Name1-(2-amino-2-cyclohexylacetyl)-N-(3-carbamoylbut-3-en-2-yl)pyrrolidine-2-carboxamide
SMILESC=C(C(N)=O)C(C)NC(=O)C1CCCN1C(=O)C(N)C1CCCCC1
InChIInChI=1S/C18H30N4O3/c1-11(16(20)23)12(2)21-17(24)14-9-6-10-22(14)18(25)15(19)13-7-4-3-5-8-13/h12-15H,1,3-10,19H2,2H3,(H2,20,23)(H,21,24)
InChIKeyINUAVJPKMMKRDP-UHFFFAOYSA-N
XLogP0.43
TPSA118.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carboxylic acid
CID 54342088
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 15515688
(2S)-1-[(2R)-2-[[(2S)-1-[(2R)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 71419442
(2S)-1-[(2S)-2-aminopropanoyl]-N-cyclopentylpyrrolidine-2-carboxamide
CID 54355584
2-[[1-(2-methylpropanoyl)piperidine-2-carbonyl]amino]propanoic acid
CID 119349092
[(2R)-1-[(2R)-1-[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid
CID 70867048
3-amino-4-[[1-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246786
(2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 11724034
1-[(2S)-2-amino-3-methylbutanoyl]-N-cyclopropylpyrrolidine-2-carboxamide
CID 61163718
(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[(2S,5R)-5,7-dimethyl-1-phenyl-3-sulfanylideneoctan-2-yl]pyrrolidine-2-carboxamide
CID 159287952
(2S)-1-[(2S)-2-hydroxypropanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 14607704
1-acetyl-N-(2-amino-1-cyclohexylethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119588926

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2-cyclohexylacetyl)-N-(3-carbamoylbut-3-en-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-amino-2-cyclohexylacetyl)-N-(3-carbamoylbut-3-en-2-yl)pyrrolidine-2-carboxamide (CID 143351782) is 1-(2-amino-2-cyclohexylacetyl)-N-(3-carbamoylbut-3-en-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-amino-2-cyclohexylacetyl)-N-(3-carbamoylbut-3-en-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-amino-2-cyclohexylacetyl)-N-(3-carbamoylbut-3-en-2-yl)pyrrolidine-2-carboxamide is C=C(C(N)=O)C(C)NC(=O)C1CCCN1C(=O)C(N)C1CCCCC1.
What is the InChIKey of 1-(2-amino-2-cyclohexylacetyl)-N-(3-carbamoylbut-3-en-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is INUAVJPKMMKRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3/c1-11(16(20)23)12(2)21-17(24)14-9-6-10-22(14)18(25)15(19)13-7-4-3-5-8-13/h12-15H,1,3-10,19H2,2H3,(H2,20,23)(H,21,24).
What are the key properties of 1-(2-amino-2-cyclohexylacetyl)-N-(3-carbamoylbut-3-en-2-yl)pyrrolidine-2-carboxamide?
1-(2-amino-2-cyclohexylacetyl)-N-(3-carbamoylbut-3-en-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 350.46 g/mol, XLogP of 0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-2-cyclohexylacetyl)-N-(3-carbamoylbut-3-en-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143351782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).