(2S)-2-[1-(2-amino-2-oxoethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]-N-butylpyrrolidine-1-carboxamide

C20H31N5O3 — CID 56953609

IUPAC(2S)-2-[1-(2-amino-2-oxoethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]-N-butylpyrrolidine-1-carboxamide
SMILESCCCCNC(=O)N1CCC[C@H]1c1nn(CC(N)=O)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C20H31N5O3/c1-4-5-8-22-19(28)24-9-6-7-13(24)18-17-14(25(23-18)12-16(21)27)10-20(2,3)11-15(17)26/h13H,4-12H2,1-3H3,(H2,21,27)(H,22,28)/t13-/m0/s1
InChIKeyIMRLXYQHVOPUFB-ZDUSSCGKSA-N
MW389.50 g/mol
LogP2.17
Rot. Bonds6

About (2S)-2-[1-(2-amino-2-oxoethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]-N-butylpyrrolidine-1-carboxamide

(2S)-2-[1-(2-amino-2-oxoethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]-N-butylpyrrolidine-1-carboxamide (PubChem CID 56953609) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is (2S)-2-[1-(2-amino-2-oxoethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]-N-butylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[1-(2-amino-2-oxoethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]-N-butylpyrrolidine-1-carboxamide
PubChem CID56953609
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC Name(2S)-2-[1-(2-amino-2-oxoethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]-N-butylpyrrolidine-1-carboxamide
SMILESCCCCNC(=O)N1CCC[C@H]1c1nn(CC(N)=O)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C20H31N5O3/c1-4-5-8-22-19(28)24-9-6-7-13(24)18-17-14(25(23-18)12-16(21)27)10-20(2,3)11-15(17)26/h13H,4-12H2,1-3H3,(H2,21,27)(H,22,28)/t13-/m0/s1
InChIKeyIMRLXYQHVOPUFB-ZDUSSCGKSA-N
XLogP2.17
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-6,6-dimethyl-3-[(2R)-1-(3-methylbut-2-enoyl)pyrrolidin-2-yl]-5,7-dihydroindazol-4-one
CID 56955135
(2S)-N-cyclohexyl-2-[1-(2-methoxyethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]pyrrolidine-1-carboxamide
CID 56954284
N-butyl-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)acetamide
CID 54613716
(2R)-2-[1-(1-acetylpiperidin-4-yl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]-N-benzylpyrrolidine-1-carboxamide
CID 56955030
ethyl 5-[1-(butylcarbamoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate
CID 167899419
(2S)-N-butyl-2-(3-butyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 51984767
1-N,2-N-dibutylpyrrolidine-1,2-dicarboxamide
CID 150722678
(2R)-N-butyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 78993815
N-propyl-2-pyridin-2-ylpyrrolidine-1-carboxamide
CID 47386252
N-butyl-2-methylaziridine-1-carboxamide
CID 91621648
1-(pentylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61183075
(2S)-2-(3-fluorophenyl)-N-propylpyrrolidine-1-carboxamide
CID 95053549

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(2-amino-2-oxoethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]-N-butylpyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-[1-(2-amino-2-oxoethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]-N-butylpyrrolidine-1-carboxamide (CID 56953609) is (2S)-2-[1-(2-amino-2-oxoethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]-N-butylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-[1-(2-amino-2-oxoethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]-N-butylpyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-[1-(2-amino-2-oxoethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]-N-butylpyrrolidine-1-carboxamide is CCCCNC(=O)N1CCC[C@H]1c1nn(CC(N)=O)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of (2S)-2-[1-(2-amino-2-oxoethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]-N-butylpyrrolidine-1-carboxamide?
The InChIKey is IMRLXYQHVOPUFB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H31N5O3/c1-4-5-8-22-19(28)24-9-6-7-13(24)18-17-14(25(23-18)12-16(21)27)10-20(2,3)11-15(17)26/h13H,4-12H2,1-3H3,(H2,21,27)(H,22,28)/t13-/m0/s1.
What are the key properties of (2S)-2-[1-(2-amino-2-oxoethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]-N-butylpyrrolidine-1-carboxamide?
(2S)-2-[1-(2-amino-2-oxoethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]-N-butylpyrrolidine-1-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(2-amino-2-oxoethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]-N-butylpyrrolidine-1-carboxamide is sourced from PubChem (CID 56953609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).