(5R)-5-amino-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-6-fluoro-2-methoxyhexanamide

C28H35F3N4O2 — CID 140540851

IUPAC(5R)-5-amino-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-6-fluoro-2-methoxyhexanamide
SMILESCOC(CC[C@@H](N)CF)C(=O)N[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C28H35F3N4O2/c1-28(2,3)25(34-27(36)24(37-4)13-11-20(32)15-29)26-33-23(21-14-19(30)10-12-22(21)31)17-35(26)16-18-8-6-5-7-9-18/h5-10,12,14,17,20,24-25H,11,13,15-16,32H2,1-4H3,(H,34,36)/t20-,24?,25+/m1/s1
InChIKeyWWKUNOSQBLWAEE-AXLDUTFISA-N
MW516.61 g/mol
LogP5.17
Rot. Bonds11

About (5R)-5-amino-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-6-fluoro-2-methoxyhexanamide

(5R)-5-amino-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-6-fluoro-2-methoxyhexanamide (PubChem CID 140540851) has the molecular formula C28H35F3N4O2 and a molecular weight of 516.61 g/mol. Its IUPAC name is (5R)-5-amino-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-6-fluoro-2-methoxyhexanamide.

Molecular Properties

Compound Name(5R)-5-amino-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-6-fluoro-2-methoxyhexanamide
PubChem CID140540851
Molecular FormulaC28H35F3N4O2
Molecular Weight516.61 g/mol
Exact Mass516.27
IUPAC Name(5R)-5-amino-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-6-fluoro-2-methoxyhexanamide
SMILESCOC(CC[C@@H](N)CF)C(=O)N[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C28H35F3N4O2/c1-28(2,3)25(34-27(36)24(37-4)13-11-20(32)15-29)26-33-23(21-14-19(30)10-12-22(21)31)17-35(26)16-18-8-6-5-7-9-18/h5-10,12,14,17,20,24-25H,11,13,15-16,32H2,1-4H3,(H,34,36)/t20-,24?,25+/m1/s1
InChIKeyWWKUNOSQBLWAEE-AXLDUTFISA-N
XLogP5.17
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R)-5-amino-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-6-fluoro-2-methoxyhexanamide with MolForge

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Related Compounds

(5R)-5-amino-6-fluoro-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-hydroxyphenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyhexanamide
CID 140540865
[4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-1-methoxybutan-2-yl]carbamic acid
CID 68815446
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
[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylbut-3-enyl]carbamic acid
CID 90458663
3-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propylcarbamic acid
CID 175108171
(3S)-1-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluorobutane-1,3-diamine
CID 67402767
methyl N-(3-aminopropyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate
CID 76616089
(4R)-5-amino-N-[(1R)-1-[1-benzyl-4-(3-bromophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluoro-2-methoxypentanamide
CID 140540837
benzyl-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]carbamic acid
CID 68647474
benzyl N-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate
CID 59518828
N-(3-aminopropyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 71217687
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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-amino-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-6-fluoro-2-methoxyhexanamide?
The IUPAC name of (5R)-5-amino-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-6-fluoro-2-methoxyhexanamide (CID 140540851) is (5R)-5-amino-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-6-fluoro-2-methoxyhexanamide.
What is the SMILES notation for (5R)-5-amino-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-6-fluoro-2-methoxyhexanamide?
The canonical SMILES for (5R)-5-amino-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-6-fluoro-2-methoxyhexanamide is COC(CC[C@@H](N)CF)C(=O)N[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.
What is the InChIKey of (5R)-5-amino-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-6-fluoro-2-methoxyhexanamide?
The InChIKey is WWKUNOSQBLWAEE-AXLDUTFISA-N. The full InChI is InChI=1S/C28H35F3N4O2/c1-28(2,3)25(34-27(36)24(37-4)13-11-20(32)15-29)26-33-23(21-14-19(30)10-12-22(21)31)17-35(26)16-18-8-6-5-7-9-18/h5-10,12,14,17,20,24-25H,11,13,15-16,32H2,1-4H3,(H,34,36)/t20-,24?,25+/m1/s1.
What are the key properties of (5R)-5-amino-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-6-fluoro-2-methoxyhexanamide?
(5R)-5-amino-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-6-fluoro-2-methoxyhexanamide has a molecular weight of 516.61 g/mol, XLogP of 5.17, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-amino-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-6-fluoro-2-methoxyhexanamide is sourced from PubChem (CID 140540851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).