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

C25H33FN6O2 — CID 67014321

IUPACN-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-pyrazin-2-ylimidazol-2-yl)-2,2-dimethylpropyl]-2-methoxyacetamide
SMILESCOCC(=O)N(C[C@@H](F)CN)[C@@H](c1nc(-c2cnccn2)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C25H33FN6O2/c1-25(2,3)23(32(15-19(26)12-27)22(33)17-34-4)24-30-21(20-13-28-10-11-29-20)16-31(24)14-18-8-6-5-7-9-18/h5-11,13,16,19,23H,12,14-15,17,27H2,1-4H3/t19-,23-/m0/s1
InChIKeyPOXFRGZDQSLIGM-CVDCTZTESA-N
MW468.58 g/mol
LogP3.25
Rot. Bonds10

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

N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-pyrazin-2-ylimidazol-2-yl)-2,2-dimethylpropyl]-2-methoxyacetamide (PubChem CID 67014321) has the molecular formula C25H33FN6O2 and a molecular weight of 468.58 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-methoxyacetamide.

Molecular Properties

Compound NameN-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-pyrazin-2-ylimidazol-2-yl)-2,2-dimethylpropyl]-2-methoxyacetamide
PubChem CID67014321
Molecular FormulaC25H33FN6O2
Molecular Weight468.58 g/mol
Exact Mass468.26
IUPAC NameN-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-pyrazin-2-ylimidazol-2-yl)-2,2-dimethylpropyl]-2-methoxyacetamide
SMILESCOCC(=O)N(C[C@@H](F)CN)[C@@H](c1nc(-c2cnccn2)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C25H33FN6O2/c1-25(2,3)23(32(15-19(26)12-27)22(33)17-34-4)24-30-21(20-13-28-10-11-29-20)16-31(24)14-18-8-6-5-7-9-18/h5-11,13,16,19,23H,12,14-15,17,27H2,1-4H3/t19-,23-/m0/s1
InChIKeyPOXFRGZDQSLIGM-CVDCTZTESA-N
XLogP3.25
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-pyrazin-2-ylimidazol-2-yl)-2,2-dimethylpropyl]-2-ethoxyacetamide
CID 67012997
N-(3-amino-2-fluoropropyl)-N-[1-[1-[(3-cyanophenyl)methyl]-4-phenylimidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 76616040
1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3,3-dimethylurea
CID 73232875
1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-(2-hydroxyethyl)-3-methylurea
CID 73232412
N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[1-benzyl-4-(1,3-thiazol-2-yl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 68813320
N-(3-aminopropyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 71217687
(4-methylsulfonylpiperazin-1-yl) N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]carbamate
CID 67403529
(3R)-N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-hydroxypyrrolidine-1-carboxamide
CID 67403301
1-[[(2R)-3-amino-2-fluoropropyl]-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-methoxyethanol
CID 163658450
N-(3-amino-4-hydroxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 76615927
N-(3-amino-2-hydroxypropyl)-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]benzamide
CID 76615921
N-(3-amino-4-methoxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 76615945

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-methoxyacetamide?
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-methoxyacetamide (CID 67014321) is N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-pyrazin-2-ylimidazol-2-yl)-2,2-dimethylpropyl]-2-methoxyacetamide.
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-methoxyacetamide?
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-methoxyacetamide is COCC(=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-methoxyacetamide?
The InChIKey is POXFRGZDQSLIGM-CVDCTZTESA-N. The full InChI is InChI=1S/C25H33FN6O2/c1-25(2,3)23(32(15-19(26)12-27)22(33)17-34-4)24-30-21(20-13-28-10-11-29-20)16-31(24)14-18-8-6-5-7-9-18/h5-11,13,16,19,23H,12,14-15,17,27H2,1-4H3/t19-,23-/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-methoxyacetamide?
N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-pyrazin-2-ylimidazol-2-yl)-2,2-dimethylpropyl]-2-methoxyacetamide has a molecular weight of 468.58 g/mol, XLogP of 3.25, 10 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-methoxyacetamide is sourced from PubChem (CID 67014321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).