1-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoyl]-N-[(2R,3S)-5-oxo-3-propan-2-yloxyoxolan-2-yl]pyrrolidin-1-ium-1-carboxamide

C26H35F3N3O6+ — CID 66870171

IUPAC1-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoyl]-N-[(2R,3S)-5-oxo-3-propan-2-yloxyoxolan-2-yl]pyrrolidin-1-ium-1-carboxamide
SMILESCC(C)O[C@H]1CC(=O)O[C@H]1NC(=O)[N+]1(C(=O)[C@@H](NC(=O)c2ccccc2C(F)(F)F)C(C)(C)C)CCCC1
InChIInChI=1S/C26H34F3N3O6/c1-15(2)37-18-14-19(33)38-22(18)31-24(36)32(12-8-9-13-32)23(35)20(25(3,4)5)30-21(34)16-10-6-7-11-17(16)26(27,28)29/h6-7,10-11,15,18,20,22H,8-9,12-14H2,1-5H3,(H-,30,31,34,36)/p+1/t18-,20+,22+/m0/s1
InChIKeyXTTFUXMAWQAFHQ-CZTZKLFOSA-O
MW542.58 g/mol
LogP3.76
Rot. Bonds6

About 1-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoyl]-N-[(2R,3S)-5-oxo-3-propan-2-yloxyoxolan-2-yl]pyrrolidin-1-ium-1-carboxamide

1-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoyl]-N-[(2R,3S)-5-oxo-3-propan-2-yloxyoxolan-2-yl]pyrrolidin-1-ium-1-carboxamide (PubChem CID 66870171) has the molecular formula C26H35F3N3O6+ and a molecular weight of 542.58 g/mol. Its IUPAC name is 1-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoyl]-N-[(2R,3S)-5-oxo-3-propan-2-yloxyoxolan-2-yl]pyrrolidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name1-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoyl]-N-[(2R,3S)-5-oxo-3-propan-2-yloxyoxolan-2-yl]pyrrolidin-1-ium-1-carboxamide
PubChem CID66870171
Molecular FormulaC26H35F3N3O6+
Molecular Weight542.58 g/mol
Exact Mass542.25
IUPAC Name1-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoyl]-N-[(2R,3S)-5-oxo-3-propan-2-yloxyoxolan-2-yl]pyrrolidin-1-ium-1-carboxamide
SMILESCC(C)O[C@H]1CC(=O)O[C@H]1NC(=O)[N+]1(C(=O)[C@@H](NC(=O)c2ccccc2C(F)(F)F)C(C)(C)C)CCCC1
InChIInChI=1S/C26H34F3N3O6/c1-15(2)37-18-14-19(33)38-22(18)31-24(36)32(12-8-9-13-32)23(35)20(25(3,4)5)30-21(34)16-10-6-7-11-17(16)26(27,28)29/h6-7,10-11,15,18,20,22H,8-9,12-14H2,1-5H3,(H-,30,31,34,36)/p+1/t18-,20+,22+/m0/s1
InChIKeyXTTFUXMAWQAFHQ-CZTZKLFOSA-O
XLogP3.76
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.58
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoyl]-N-[(2R,3S)-5-oxo-3-propan-2-yloxyoxolan-2-yl]pyrrolidin-1-ium-1-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoyl]-N-[(2R,3S)-5-oxo-3-propan-2-yloxyoxolan-2-yl]pyrrolidin-1-ium-1-carboxamide?
The IUPAC name of 1-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoyl]-N-[(2R,3S)-5-oxo-3-propan-2-yloxyoxolan-2-yl]pyrrolidin-1-ium-1-carboxamide (CID 66870171) is 1-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoyl]-N-[(2R,3S)-5-oxo-3-propan-2-yloxyoxolan-2-yl]pyrrolidin-1-ium-1-carboxamide.
What is the SMILES notation for 1-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoyl]-N-[(2R,3S)-5-oxo-3-propan-2-yloxyoxolan-2-yl]pyrrolidin-1-ium-1-carboxamide?
The canonical SMILES for 1-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoyl]-N-[(2R,3S)-5-oxo-3-propan-2-yloxyoxolan-2-yl]pyrrolidin-1-ium-1-carboxamide is CC(C)O[C@H]1CC(=O)O[C@H]1NC(=O)[N+]1(C(=O)[C@@H](NC(=O)c2ccccc2C(F)(F)F)C(C)(C)C)CCCC1.
What is the InChIKey of 1-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoyl]-N-[(2R,3S)-5-oxo-3-propan-2-yloxyoxolan-2-yl]pyrrolidin-1-ium-1-carboxamide?
The InChIKey is XTTFUXMAWQAFHQ-CZTZKLFOSA-O. The full InChI is InChI=1S/C26H34F3N3O6/c1-15(2)37-18-14-19(33)38-22(18)31-24(36)32(12-8-9-13-32)23(35)20(25(3,4)5)30-21(34)16-10-6-7-11-17(16)26(27,28)29/h6-7,10-11,15,18,20,22H,8-9,12-14H2,1-5H3,(H-,30,31,34,36)/p+1/t18-,20+,22+/m0/s1.
What are the key properties of 1-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoyl]-N-[(2R,3S)-5-oxo-3-propan-2-yloxyoxolan-2-yl]pyrrolidin-1-ium-1-carboxamide?
1-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoyl]-N-[(2R,3S)-5-oxo-3-propan-2-yloxyoxolan-2-yl]pyrrolidin-1-ium-1-carboxamide has a molecular weight of 542.58 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoyl]-N-[(2R,3S)-5-oxo-3-propan-2-yloxyoxolan-2-yl]pyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 66870171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).