(3R)-2-[(2S)-2-amino-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]-2-azabicyclo[2.2.2]octane-3-carboxamide

C19H30F3N3O3 — CID 73350322

IUPAC(3R)-2-[(2S)-2-amino-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]-2-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCC(C)[C@H](N)C(=O)N1C2CCC(CC2)[C@@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C19H30F3N3O3/c1-9(2)13(23)18(28)25-12-7-5-11(6-8-12)15(25)17(27)24-14(10(3)4)16(26)19(20,21)22/h9-15H,5-8,23H2,1-4H3,(H,24,27)/t11?,12?,13-,14-,15+/m0/s1
InChIKeyVQWAJWSTRTYSGL-QXRZNBQRSA-N
MW405.46 g/mol
LogP2.01
Rot. Bonds6

About (3R)-2-[(2S)-2-amino-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]-2-azabicyclo[2.2.2]octane-3-carboxamide

(3R)-2-[(2S)-2-amino-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]-2-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 73350322) has the molecular formula C19H30F3N3O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is (3R)-2-[(2S)-2-amino-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]-2-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[(2S)-2-amino-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]-2-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID73350322
Molecular FormulaC19H30F3N3O3
Molecular Weight405.46 g/mol
Exact Mass405.22
IUPAC Name(3R)-2-[(2S)-2-amino-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]-2-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCC(C)[C@H](N)C(=O)N1C2CCC(CC2)[C@@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C19H30F3N3O3/c1-9(2)13(23)18(28)25-12-7-5-11(6-8-12)15(25)17(27)24-14(10(3)4)16(26)19(20,21)22/h9-15H,5-8,23H2,1-4H3,(H,24,27)/t11?,12?,13-,14-,15+/m0/s1
InChIKeyVQWAJWSTRTYSGL-QXRZNBQRSA-N
XLogP2.01
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-2-[(2S)-2-amino-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]-2-azabicyclo[2.2.2]octane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

{2-Methyl-1-[(R)-3-(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-2-aza-bicyclo[2.2.2]octane-2-carbonyl]-propyl}-carbamic acid tert-butyl ester
CID 73347230
N-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]cyclohexanecarboxamide
CID 3237241
4-methyl-N-[3-methyl-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]cyclohexane-1-carboxamide
CID 3238870
(2S)-1-[2-[(2-cyclohexylacetyl)amino]acetyl]piperidine-2-carboxamide
CID 97315922
(3S)-3-(cyclohexylmethyl)-1-[2-(dimethylamino)ethyl]piperazine-2,5-dione
CID 131938554
1-[3-[(3R)-1-methylpiperidin-3-yl]propanoyl]-1,4-diazaspiro[5.5]undecan-5-one
CID 164636388
2-Amino-2-cyclohexyl-1-(4,4-difluoropiperidin-1-yl)ethanone
CID 10106678
2,2,2-trifluoro-N-[1-(4-propylpiperidine-1-carbonyl)cyclohexyl]acetamide
CID 57143126
(S)-(4,4-difluorocyclohexyl)(2-methylpiperazin-1-yl)methanone
CID 57657633
2-(4,4-Difluorocyclohexyl)-2-piperazin-1-ylacetamide
CID 67073701
2-(4-acetylpiperazin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]butanamide
CID 67074286
(4-Propan-2-ylpiperazin-1-yl)-[4-(2,2,2-trifluoroethylamino)cyclohexyl]methanone
CID 68439349

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(2S)-2-amino-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]-2-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R)-2-[(2S)-2-amino-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]-2-azabicyclo[2.2.2]octane-3-carboxamide (CID 73350322) is (3R)-2-[(2S)-2-amino-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]-2-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R)-2-[(2S)-2-amino-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]-2-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R)-2-[(2S)-2-amino-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]-2-azabicyclo[2.2.2]octane-3-carboxamide is CC(C)[C@H](N)C(=O)N1C2CCC(CC2)[C@@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C.
What is the InChIKey of (3R)-2-[(2S)-2-amino-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]-2-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is VQWAJWSTRTYSGL-QXRZNBQRSA-N. The full InChI is InChI=1S/C19H30F3N3O3/c1-9(2)13(23)18(28)25-12-7-5-11(6-8-12)15(25)17(27)24-14(10(3)4)16(26)19(20,21)22/h9-15H,5-8,23H2,1-4H3,(H,24,27)/t11?,12?,13-,14-,15+/m0/s1.
What are the key properties of (3R)-2-[(2S)-2-amino-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]-2-azabicyclo[2.2.2]octane-3-carboxamide?
(3R)-2-[(2S)-2-amino-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]-2-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(2S)-2-amino-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]-2-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 73350322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).