N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-pyrazin-2-ylimidazol-2-yl)-2,2-dimethylpropyl]-2-ethoxyacetamide

C26H35FN6O2 — CID 67012997

IUPACN-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-pyrazin-2-ylimidazol-2-yl)-2,2-dimethylpropyl]-2-ethoxyacetamide
SMILESCCOCC(=O)N(C[C@@H](F)CN)[C@@H](c1nc(-c2cnccn2)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C26H35FN6O2/c1-5-35-18-23(34)33(16-20(27)13-28)24(26(2,3)4)25-31-22(21-14-29-11-12-30-21)17-32(25)15-19-9-7-6-8-10-19/h6-12,14,17,20,24H,5,13,15-16,18,28H2,1-4H3/t20-,24-/m0/s1
InChIKeySNMGFPUXBLEBRW-RDPSFJRHSA-N
MW482.60 g/mol
LogP3.64
Rot. Bonds11

About N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-pyrazin-2-ylimidazol-2-yl)-2,2-dimethylpropyl]-2-ethoxyacetamide

N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-pyrazin-2-ylimidazol-2-yl)-2,2-dimethylpropyl]-2-ethoxyacetamide (PubChem CID 67012997) has the molecular formula C26H35FN6O2 and a molecular weight of 482.60 g/mol. Its IUPAC name is N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-pyrazin-2-ylimidazol-2-yl)-2,2-dimethylpropyl]-2-ethoxyacetamide.

Molecular Properties

Compound NameN-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-pyrazin-2-ylimidazol-2-yl)-2,2-dimethylpropyl]-2-ethoxyacetamide
PubChem CID67012997
Molecular FormulaC26H35FN6O2
Molecular Weight482.60 g/mol
Exact Mass482.28
IUPAC NameN-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-pyrazin-2-ylimidazol-2-yl)-2,2-dimethylpropyl]-2-ethoxyacetamide
SMILESCCOCC(=O)N(C[C@@H](F)CN)[C@@H](c1nc(-c2cnccn2)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C26H35FN6O2/c1-5-35-18-23(34)33(16-20(27)13-28)24(26(2,3)4)25-31-22(21-14-29-11-12-30-21)17-32(25)15-19-9-7-6-8-10-19/h6-12,14,17,20,24H,5,13,15-16,18,28H2,1-4H3/t20-,24-/m0/s1
InChIKeySNMGFPUXBLEBRW-RDPSFJRHSA-N
XLogP3.64
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-pyrazin-2-ylimidazol-2-yl)-2,2-dimethylpropyl]-2-ethoxyacetamide?
The IUPAC name of N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-pyrazin-2-ylimidazol-2-yl)-2,2-dimethylpropyl]-2-ethoxyacetamide (CID 67012997) is N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-pyrazin-2-ylimidazol-2-yl)-2,2-dimethylpropyl]-2-ethoxyacetamide.
What is the SMILES notation for N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-pyrazin-2-ylimidazol-2-yl)-2,2-dimethylpropyl]-2-ethoxyacetamide?
The canonical SMILES for N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-pyrazin-2-ylimidazol-2-yl)-2,2-dimethylpropyl]-2-ethoxyacetamide is CCOCC(=O)N(C[C@@H](F)CN)[C@@H](c1nc(-c2cnccn2)cn1Cc1ccccc1)C(C)(C)C.
What is the InChIKey of N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-pyrazin-2-ylimidazol-2-yl)-2,2-dimethylpropyl]-2-ethoxyacetamide?
The InChIKey is SNMGFPUXBLEBRW-RDPSFJRHSA-N. The full InChI is InChI=1S/C26H35FN6O2/c1-5-35-18-23(34)33(16-20(27)13-28)24(26(2,3)4)25-31-22(21-14-29-11-12-30-21)17-32(25)15-19-9-7-6-8-10-19/h6-12,14,17,20,24H,5,13,15-16,18,28H2,1-4H3/t20-,24-/m0/s1.
What are the key properties of N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-pyrazin-2-ylimidazol-2-yl)-2,2-dimethylpropyl]-2-ethoxyacetamide?
N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-pyrazin-2-ylimidazol-2-yl)-2,2-dimethylpropyl]-2-ethoxyacetamide has a molecular weight of 482.60 g/mol, XLogP of 3.64, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-pyrazin-2-ylimidazol-2-yl)-2,2-dimethylpropyl]-2-ethoxyacetamide is sourced from PubChem (CID 67012997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).