N-[(1S,4S)-4-tert-butyl-1-cyclohexyl-5-hydroxy-2-oxohex-5-enyl]pyrazine-2-carboxamide

C21H31N3O3 — CID 159024590

IUPACN-[(1S,4S)-4-tert-butyl-1-cyclohexyl-5-hydroxy-2-oxohex-5-enyl]pyrazine-2-carboxamide
SMILESC=C(O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C21H31N3O3/c1-14(25)16(21(2,3)4)12-18(26)19(15-8-6-5-7-9-15)24-20(27)17-13-22-10-11-23-17/h10-11,13,15-16,19,25H,1,5-9,12H2,2-4H3,(H,24,27)/t16-,19+/m1/s1
InChIKeyJUCWUNKWIOVYLP-APWZRJJASA-N
MW373.50 g/mol
LogP3.85
Rot. Bonds7

About N-[(1S,4S)-4-tert-butyl-1-cyclohexyl-5-hydroxy-2-oxohex-5-enyl]pyrazine-2-carboxamide

N-[(1S,4S)-4-tert-butyl-1-cyclohexyl-5-hydroxy-2-oxohex-5-enyl]pyrazine-2-carboxamide (PubChem CID 159024590) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-[(1S,4S)-4-tert-butyl-1-cyclohexyl-5-hydroxy-2-oxohex-5-enyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,4S)-4-tert-butyl-1-cyclohexyl-5-hydroxy-2-oxohex-5-enyl]pyrazine-2-carboxamide
PubChem CID159024590
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC NameN-[(1S,4S)-4-tert-butyl-1-cyclohexyl-5-hydroxy-2-oxohex-5-enyl]pyrazine-2-carboxamide
SMILESC=C(O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C21H31N3O3/c1-14(25)16(21(2,3)4)12-18(26)19(15-8-6-5-7-9-15)24-20(27)17-13-22-10-11-23-17/h10-11,13,15-16,19,25H,1,5-9,12H2,2-4H3,(H,24,27)/t16-,19+/m1/s1
InChIKeyJUCWUNKWIOVYLP-APWZRJJASA-N
XLogP3.85
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze N-[(1S,4S)-4-tert-butyl-1-cyclohexyl-5-hydroxy-2-oxohex-5-enyl]pyrazine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3,3-dimethylpentanoic acid
CID 90269503
2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoic acid
CID 67395867
2-cyclopropyl-2-(pyrazine-2-carbonylamino)acetic acid
CID 62695126
2-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-(cyclopropylmethyl)amino]acetic acid
CID 59009554
N-[(1S,4S)-1-cyclohexyl-4-[(5R,8R)-8-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-10,10-dimethyldispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide
CID 59630856
3-O-tert-butyl 1-O-naphthalen-2-yl (3R,4R)-4-[[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]pyrrolidine-1,3-dicarboxylate
CID 159754398
N-[(1S,4S)-4-[(2S,3S)-3-benzyl-2-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]pyrrolidine-1-carbonyl]-1-cyclohexyl-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide
CID 58051318
(2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 70828067
(3S)-2-[(2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3-methoxy-3-methylpentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 90269559
(3S,3aS,6aR)-2-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 66656972
(3R,4R)-4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]pyrrolidine-3-carboxylic acid
CID 68556582
[(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]-5-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl] 2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carboxylate
CID 58364381

Frequently Asked Questions

What is the IUPAC name of N-[(1S,4S)-4-tert-butyl-1-cyclohexyl-5-hydroxy-2-oxohex-5-enyl]pyrazine-2-carboxamide?
The IUPAC name of N-[(1S,4S)-4-tert-butyl-1-cyclohexyl-5-hydroxy-2-oxohex-5-enyl]pyrazine-2-carboxamide (CID 159024590) is N-[(1S,4S)-4-tert-butyl-1-cyclohexyl-5-hydroxy-2-oxohex-5-enyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(1S,4S)-4-tert-butyl-1-cyclohexyl-5-hydroxy-2-oxohex-5-enyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(1S,4S)-4-tert-butyl-1-cyclohexyl-5-hydroxy-2-oxohex-5-enyl]pyrazine-2-carboxamide is C=C(O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C.
What is the InChIKey of N-[(1S,4S)-4-tert-butyl-1-cyclohexyl-5-hydroxy-2-oxohex-5-enyl]pyrazine-2-carboxamide?
The InChIKey is JUCWUNKWIOVYLP-APWZRJJASA-N. The full InChI is InChI=1S/C21H31N3O3/c1-14(25)16(21(2,3)4)12-18(26)19(15-8-6-5-7-9-15)24-20(27)17-13-22-10-11-23-17/h10-11,13,15-16,19,25H,1,5-9,12H2,2-4H3,(H,24,27)/t16-,19+/m1/s1.
What are the key properties of N-[(1S,4S)-4-tert-butyl-1-cyclohexyl-5-hydroxy-2-oxohex-5-enyl]pyrazine-2-carboxamide?
N-[(1S,4S)-4-tert-butyl-1-cyclohexyl-5-hydroxy-2-oxohex-5-enyl]pyrazine-2-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4S)-4-tert-butyl-1-cyclohexyl-5-hydroxy-2-oxohex-5-enyl]pyrazine-2-carboxamide is sourced from PubChem (CID 159024590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).