(5E)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(4-cyanobutyl)-2-oxo-5-[(2Z)-penta-2,4-dienylidene]imidazolidine-1-carboxamide

C20H29N5O3 — CID 143642047

IUPAC(5E)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(4-cyanobutyl)-2-oxo-5-[(2Z)-penta-2,4-dienylidene]imidazolidine-1-carboxamide
SMILESC=C/C=C\C=C1/CN(CCCCC#N)C(=O)N1C(=O)N[C@H](C(N)=O)C(C)(C)C
InChIInChI=1S/C20H29N5O3/c1-5-6-8-11-15-14-24(13-10-7-9-12-21)19(28)25(15)18(27)23-16(17(22)26)20(2,3)4/h5-6,8,11,16H,1,7,9-10,13-14H2,2-4H3,(H2,22,26)(H,23,27)/b8-6-,15-11+/t16-/m1/s1
InChIKeyWVGNKSYSFZNNBG-WJQCDSHVSA-N
MW387.48 g/mol
LogP2.65
Rot. Bonds8

About (5E)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(4-cyanobutyl)-2-oxo-5-[(2Z)-penta-2,4-dienylidene]imidazolidine-1-carboxamide

(5E)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(4-cyanobutyl)-2-oxo-5-[(2Z)-penta-2,4-dienylidene]imidazolidine-1-carboxamide (PubChem CID 143642047) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is (5E)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(4-cyanobutyl)-2-oxo-5-[(2Z)-penta-2,4-dienylidene]imidazolidine-1-carboxamide.

Molecular Properties

Compound Name(5E)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(4-cyanobutyl)-2-oxo-5-[(2Z)-penta-2,4-dienylidene]imidazolidine-1-carboxamide
PubChem CID143642047
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Name(5E)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(4-cyanobutyl)-2-oxo-5-[(2Z)-penta-2,4-dienylidene]imidazolidine-1-carboxamide
SMILESC=C/C=C\C=C1/CN(CCCCC#N)C(=O)N1C(=O)N[C@H](C(N)=O)C(C)(C)C
InChIInChI=1S/C20H29N5O3/c1-5-6-8-11-15-14-24(13-10-7-9-12-21)19(28)25(15)18(27)23-16(17(22)26)20(2,3)4/h5-6,8,11,16H,1,7,9-10,13-14H2,2-4H3,(H2,22,26)(H,23,27)/b8-6-,15-11+/t16-/m1/s1
InChIKeyWVGNKSYSFZNNBG-WJQCDSHVSA-N
XLogP2.65
TPSA119.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(4-cyanobutyl)-2-oxo-5-[(2Z)-penta-2,4-dienylidene]imidazolidine-1-carboxamide?
The IUPAC name of (5E)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(4-cyanobutyl)-2-oxo-5-[(2Z)-penta-2,4-dienylidene]imidazolidine-1-carboxamide (CID 143642047) is (5E)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(4-cyanobutyl)-2-oxo-5-[(2Z)-penta-2,4-dienylidene]imidazolidine-1-carboxamide.
What is the SMILES notation for (5E)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(4-cyanobutyl)-2-oxo-5-[(2Z)-penta-2,4-dienylidene]imidazolidine-1-carboxamide?
The canonical SMILES for (5E)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(4-cyanobutyl)-2-oxo-5-[(2Z)-penta-2,4-dienylidene]imidazolidine-1-carboxamide is C=C/C=C\C=C1/CN(CCCCC#N)C(=O)N1C(=O)N[C@H](C(N)=O)C(C)(C)C.
What is the InChIKey of (5E)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(4-cyanobutyl)-2-oxo-5-[(2Z)-penta-2,4-dienylidene]imidazolidine-1-carboxamide?
The InChIKey is WVGNKSYSFZNNBG-WJQCDSHVSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-5-6-8-11-15-14-24(13-10-7-9-12-21)19(28)25(15)18(27)23-16(17(22)26)20(2,3)4/h5-6,8,11,16H,1,7,9-10,13-14H2,2-4H3,(H2,22,26)(H,23,27)/b8-6-,15-11+/t16-/m1/s1.
What are the key properties of (5E)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(4-cyanobutyl)-2-oxo-5-[(2Z)-penta-2,4-dienylidene]imidazolidine-1-carboxamide?
(5E)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(4-cyanobutyl)-2-oxo-5-[(2Z)-penta-2,4-dienylidene]imidazolidine-1-carboxamide has a molecular weight of 387.48 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(4-cyanobutyl)-2-oxo-5-[(2Z)-penta-2,4-dienylidene]imidazolidine-1-carboxamide is sourced from PubChem (CID 143642047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).