5-amino-N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-2-methylhexanamide

C25H33F2N3O3 — CID 145485010

IUPAC5-amino-N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-2-methylhexanamide
SMILESCC(CCC(N)COc1cc(F)cc(F)c1)C(=O)NC(C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C25H33F2N3O3/c1-16(2)23(25(32)29-14-18-7-5-4-6-8-18)30-24(31)17(3)9-10-21(28)15-33-22-12-19(26)11-20(27)13-22/h4-8,11-13,16-17,21,23H,9-10,14-15,28H2,1-3H3,(H,29,32)(H,30,31)
InChIKeyVGAIBBTZIOUPHG-UHFFFAOYSA-N
MW461.55 g/mol
LogP3.54
Rot. Bonds12

About 5-amino-N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-2-methylhexanamide

5-amino-N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-2-methylhexanamide (PubChem CID 145485010) has the molecular formula C25H33F2N3O3 and a molecular weight of 461.55 g/mol. Its IUPAC name is 5-amino-N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-2-methylhexanamide.

Molecular Properties

Compound Name5-amino-N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-2-methylhexanamide
PubChem CID145485010
Molecular FormulaC25H33F2N3O3
Molecular Weight461.55 g/mol
Exact Mass461.25
IUPAC Name5-amino-N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-2-methylhexanamide
SMILESCC(CCC(N)COc1cc(F)cc(F)c1)C(=O)NC(C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C25H33F2N3O3/c1-16(2)23(25(32)29-14-18-7-5-4-6-8-18)30-24(31)17(3)9-10-21(28)15-33-22-12-19(26)11-20(27)13-22/h4-8,11-13,16-17,21,23H,9-10,14-15,28H2,1-3H3,(H,29,32)(H,30,31)
InChIKeyVGAIBBTZIOUPHG-UHFFFAOYSA-N
XLogP3.54
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-amino-N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-2-methylhexanamide with MolForge

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Related Compounds

(2R,4S,5S)-5-azido-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-[(3,5-difluorophenyl)methoxy]-4-hydroxy-2-methylhexanamide
CID 45277225
(5R)-N-benzyl-6-(3,5-difluorophenoxy)-5-methylhexanamide;ethane;molecular hydrogen
CID 145485058
3-N-[(2S,3S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-(3,5-difluorophenoxy)-3-hydroxy-5-oxopentan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 44588646
(2S)-5-amino-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]-6-phenylmethoxy-2-propan-2-ylhexanamide
CID 145469331
N-benzyl-3-methyl-2-(methylamino)butanamide
CID 21365821
(2R)-N-benzyl-2-(chloroamino)-3-methylbutanamide
CID 88902404
4-[[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]benzoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid
CID 44588649
2-(carbamoylamino)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
CID 3934919
N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 2598147
N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 4799830
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8564224
(2R)-3-methyl-2-[(2-phenylacetyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 51968871

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-2-methylhexanamide?
The IUPAC name of 5-amino-N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-2-methylhexanamide (CID 145485010) is 5-amino-N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-2-methylhexanamide.
What is the SMILES notation for 5-amino-N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-2-methylhexanamide?
The canonical SMILES for 5-amino-N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-2-methylhexanamide is CC(CCC(N)COc1cc(F)cc(F)c1)C(=O)NC(C(=O)NCc1ccccc1)C(C)C.
What is the InChIKey of 5-amino-N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-2-methylhexanamide?
The InChIKey is VGAIBBTZIOUPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N3O3/c1-16(2)23(25(32)29-14-18-7-5-4-6-8-18)30-24(31)17(3)9-10-21(28)15-33-22-12-19(26)11-20(27)13-22/h4-8,11-13,16-17,21,23H,9-10,14-15,28H2,1-3H3,(H,29,32)(H,30,31).
What are the key properties of 5-amino-N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-2-methylhexanamide?
5-amino-N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-2-methylhexanamide has a molecular weight of 461.55 g/mol, XLogP of 3.54, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-2-methylhexanamide is sourced from PubChem (CID 145485010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).