(2R,4S,5S)-5-amino-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-4-hydroxy-2-methylhexanamide

C25H33F2N3O4 — CID 45277396

IUPAC(2R,4S,5S)-5-amino-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-4-hydroxy-2-methylhexanamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@@H](N)COc1cc(F)cc(F)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C25H33F2N3O4/c1-15(2)23(25(33)29-13-17-7-5-4-6-8-17)30-24(32)16(3)9-22(31)21(28)14-34-20-11-18(26)10-19(27)12-20/h4-8,10-12,15-16,21-23,31H,9,13-14,28H2,1-3H3,(H,29,33)(H,30,32)/t16-,21+,22+,23+/m1/s1
InChIKeyNVTZRMGODHBYGA-FGSBKAERSA-N
MW477.55 g/mol
LogP2.52
Rot. Bonds12

About (2R,4S,5S)-5-amino-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-4-hydroxy-2-methylhexanamide

(2R,4S,5S)-5-amino-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-4-hydroxy-2-methylhexanamide (PubChem CID 45277396) has the molecular formula C25H33F2N3O4 and a molecular weight of 477.55 g/mol. Its IUPAC name is (2R,4S,5S)-5-amino-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-4-hydroxy-2-methylhexanamide.

Molecular Properties

Compound Name(2R,4S,5S)-5-amino-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-4-hydroxy-2-methylhexanamide
PubChem CID45277396
Molecular FormulaC25H33F2N3O4
Molecular Weight477.55 g/mol
Exact Mass477.24
IUPAC Name(2R,4S,5S)-5-amino-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-4-hydroxy-2-methylhexanamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@@H](N)COc1cc(F)cc(F)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C25H33F2N3O4/c1-15(2)23(25(33)29-13-17-7-5-4-6-8-17)30-24(32)16(3)9-22(31)21(28)14-34-20-11-18(26)10-19(27)12-20/h4-8,10-12,15-16,21-23,31H,9,13-14,28H2,1-3H3,(H,29,33)(H,30,32)/t16-,21+,22+,23+/m1/s1
InChIKeyNVTZRMGODHBYGA-FGSBKAERSA-N
XLogP2.52
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R,4S,5S)-5-amino-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-4-hydroxy-2-methylhexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-amino-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-4-hydroxy-2-methylhexanamide?
The IUPAC name of (2R,4S,5S)-5-amino-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-4-hydroxy-2-methylhexanamide (CID 45277396) is (2R,4S,5S)-5-amino-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-4-hydroxy-2-methylhexanamide.
What is the SMILES notation for (2R,4S,5S)-5-amino-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-4-hydroxy-2-methylhexanamide?
The canonical SMILES for (2R,4S,5S)-5-amino-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-4-hydroxy-2-methylhexanamide is CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@@H](N)COc1cc(F)cc(F)c1)C(=O)NCc1ccccc1.
What is the InChIKey of (2R,4S,5S)-5-amino-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-4-hydroxy-2-methylhexanamide?
The InChIKey is NVTZRMGODHBYGA-FGSBKAERSA-N. The full InChI is InChI=1S/C25H33F2N3O4/c1-15(2)23(25(33)29-13-17-7-5-4-6-8-17)30-24(32)16(3)9-22(31)21(28)14-34-20-11-18(26)10-19(27)12-20/h4-8,10-12,15-16,21-23,31H,9,13-14,28H2,1-3H3,(H,29,33)(H,30,32)/t16-,21+,22+,23+/m1/s1.
What are the key properties of (2R,4S,5S)-5-amino-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-4-hydroxy-2-methylhexanamide?
(2R,4S,5S)-5-amino-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-4-hydroxy-2-methylhexanamide has a molecular weight of 477.55 g/mol, XLogP of 2.52, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-amino-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-4-hydroxy-2-methylhexanamide is sourced from PubChem (CID 45277396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).