6-amino-2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide

C17H24ClN3O3 — CID 88870974

IUPAC6-amino-2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)[C@H](NC(=O)C1=C(Cl)CCC=C1N)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C17H24ClN3O3/c1-10(2)15(17(24)21-8-4-5-11(21)9-22)20-16(23)14-12(18)6-3-7-13(14)19/h7,9-11,15H,3-6,8,19H2,1-2H3,(H,20,23)/t11-,15-/m0/s1
InChIKeyVJHKSYSDAWQWLU-NHYWBVRUSA-N
MW353.85 g/mol
LogP1.45
Rot. Bonds5

About 6-amino-2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide

6-amino-2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 88870974) has the molecular formula C17H24ClN3O3 and a molecular weight of 353.85 g/mol. Its IUPAC name is 6-amino-2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name6-amino-2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide
PubChem CID88870974
Molecular FormulaC17H24ClN3O3
Molecular Weight353.85 g/mol
Exact Mass353.15
IUPAC Name6-amino-2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)[C@H](NC(=O)C1=C(Cl)CCC=C1N)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C17H24ClN3O3/c1-10(2)15(17(24)21-8-4-5-11(21)9-22)20-16(23)14-12(18)6-3-7-13(14)19/h7,9-11,15H,3-6,8,19H2,1-2H3,(H,20,23)/t11-,15-/m0/s1
InChIKeyVJHKSYSDAWQWLU-NHYWBVRUSA-N
XLogP1.45
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide
CID 88985035
6-amino-2-chloro-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]cyclohexa-1,5-diene-1-carboxamide
CID 70805275
4-acetamido-2-chloro-5-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,3-diene-1-carboxamide
CID 70805359
N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methyl-1,2-dihydropyridine-3-carboxamide
CID 88275190
4-amino-2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide
CID 88275200
2-chloro-3-ethyl-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide
CID 88870969
(2S)-1-[(2S)-2-[(4-amino-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3,3-dimethylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide
CID 88870973
(2S)-1-[(2S)-2-[(2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide
CID 88984985
(2S)-1-[2-[(3-acetamido-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide
CID 88985013
2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(2-methylpropanoylamino)cyclohexa-1,5-diene-1-carboxamide
CID 88985084
2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-methylcyclohexa-1,5-diene-1-carboxamide
CID 88985143
1-[(E)-2-(3-cyclohexa-1,5-dien-1-ylpropylamino)but-2-enoyl]-5-methylidenepyrrolidine-2-carbaldehyde;ethane;methanamine
CID 178138494

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 6-amino-2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide (CID 88870974) is 6-amino-2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 6-amino-2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 6-amino-2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide is CC(C)[C@H](NC(=O)C1=C(Cl)CCC=C1N)C(=O)N1CCC[C@H]1C=O.
What is the InChIKey of 6-amino-2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is VJHKSYSDAWQWLU-NHYWBVRUSA-N. The full InChI is InChI=1S/C17H24ClN3O3/c1-10(2)15(17(24)21-8-4-5-11(21)9-22)20-16(23)14-12(18)6-3-7-13(14)19/h7,9-11,15H,3-6,8,19H2,1-2H3,(H,20,23)/t11-,15-/m0/s1.
What are the key properties of 6-amino-2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide?
6-amino-2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 353.85 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 88870974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).