N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide

C27H33F3N4O2 — CID 42641862

IUPACN-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide
SMILESCC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)CF)C(=O)CO
InChIInChI=1S/C27H33F3N4O2/c1-27(2,3)25(34(24(36)17-35)12-11-20(31)14-28)26-32-23(21-13-19(29)9-10-22(21)30)16-33(26)15-18-7-5-4-6-8-18/h4-10,13,16,20,25,35H,11-12,14-15,17,31H2,1-3H3/t20-,25-/m0/s1
InChIKeyYNIGIJNKAURBRK-CPJSRVTESA-N
MW502.58 g/mol
LogP4.47
Rot. Bonds10

About N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide

N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide (PubChem CID 42641862) has the molecular formula C27H33F3N4O2 and a molecular weight of 502.58 g/mol. Its IUPAC name is N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide
PubChem CID42641862
Molecular FormulaC27H33F3N4O2
Molecular Weight502.58 g/mol
Exact Mass502.26
IUPAC NameN-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide
SMILESCC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)CF)C(=O)CO
InChIInChI=1S/C27H33F3N4O2/c1-27(2,3)25(34(24(36)17-35)12-11-20(31)14-28)26-32-23(21-13-19(29)9-10-22(21)30)16-33(26)15-18-7-5-4-6-8-18/h4-10,13,16,20,25,35H,11-12,14-15,17,31H2,1-3H3/t20-,25-/m0/s1
InChIKeyYNIGIJNKAURBRK-CPJSRVTESA-N
XLogP4.47
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-1-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]carbamate
CID 135140952
[(2S)-1-(2-aminoethylamino)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]-tert-butylcarbamic acid
CID 175106030
N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]carbamoyl iodide
CID 135140683
N-(3-aminopropyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 71217687
N-[(6S)-6-amino-9-(carbamoylamino)-5-oxononyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide
CID 159796796
(2R)-2-amino-3-[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]sulfanylpropanoic acid
CID 158988408
N-[(3S)-3-amino-4-methoxybutyl]-N-[(1R)-1-[1-benzyl-4-(2-ethenyl-5-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 143160888
[2-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]methyl]-3-sulfanylpropyl]carbamic acid
CID 175290372
methyl N-(3-aminopropyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate
CID 76616089
2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexyl]butanamide;2,2,2-trifluoroacetic acid
CID 145216222
1-(3-amino-4-fluorobutyl)-1-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3,3-dimethylurea
CID 67403282
tert-butyl N-[2-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]methyl]-3-sulfanylpropyl]carbamate
CID 135140703

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide?
The IUPAC name of N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide (CID 42641862) is N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide.
What is the SMILES notation for N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide?
The canonical SMILES for N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide is CC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)CF)C(=O)CO.
What is the InChIKey of N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide?
The InChIKey is YNIGIJNKAURBRK-CPJSRVTESA-N. The full InChI is InChI=1S/C27H33F3N4O2/c1-27(2,3)25(34(24(36)17-35)12-11-20(31)14-28)26-32-23(21-13-19(29)9-10-22(21)30)16-33(26)15-18-7-5-4-6-8-18/h4-10,13,16,20,25,35H,11-12,14-15,17,31H2,1-3H3/t20-,25-/m0/s1.
What are the key properties of N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide?
N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide has a molecular weight of 502.58 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide is sourced from PubChem (CID 42641862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).