(2S)-4,4-difluoro-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]pentanamide

C22H41F2N3O4 — CID 58057447

IUPAC(2S)-4,4-difluoro-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]pentanamide
SMILESCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(C)(F)F)C(=O)N[C@@H](CC(C)C)[C@H](C)O)C(C)C
InChIInChI=1S/C22H41F2N3O4/c1-12(2)9-16(15(7)28)25-20(30)17(11-22(8,23)24)26-21(31)19(14(5)6)27-18(29)10-13(3)4/h12-17,19,28H,9-11H2,1-8H3,(H,25,30)(H,26,31)(H,27,29)/t15-,16-,17-,19-/m0/s1
InChIKeyXOQOSXXHHHPXFN-DWRORGKVSA-N
MW449.58 g/mol
LogP2.62
Rot. Bonds13

About (2S)-4,4-difluoro-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]pentanamide

(2S)-4,4-difluoro-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]pentanamide (PubChem CID 58057447) has the molecular formula C22H41F2N3O4 and a molecular weight of 449.58 g/mol. Its IUPAC name is (2S)-4,4-difluoro-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-4,4-difluoro-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]pentanamide
PubChem CID58057447
Molecular FormulaC22H41F2N3O4
Molecular Weight449.58 g/mol
Exact Mass449.31
IUPAC Name(2S)-4,4-difluoro-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]pentanamide
SMILESCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(C)(F)F)C(=O)N[C@@H](CC(C)C)[C@H](C)O)C(C)C
InChIInChI=1S/C22H41F2N3O4/c1-12(2)9-16(15(7)28)25-20(30)17(11-22(8,23)24)26-21(31)19(14(5)6)27-18(29)10-13(3)4/h12-17,19,28H,9-11H2,1-8H3,(H,25,30)(H,26,31)(H,27,29)/t15-,16-,17-,19-/m0/s1
InChIKeyXOQOSXXHHHPXFN-DWRORGKVSA-N
XLogP2.62
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]pentanamide?
The IUPAC name of (2S)-4,4-difluoro-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]pentanamide (CID 58057447) is (2S)-4,4-difluoro-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]pentanamide.
What is the SMILES notation for (2S)-4,4-difluoro-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]pentanamide?
The canonical SMILES for (2S)-4,4-difluoro-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]pentanamide is CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(C)(F)F)C(=O)N[C@@H](CC(C)C)[C@H](C)O)C(C)C.
What is the InChIKey of (2S)-4,4-difluoro-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]pentanamide?
The InChIKey is XOQOSXXHHHPXFN-DWRORGKVSA-N. The full InChI is InChI=1S/C22H41F2N3O4/c1-12(2)9-16(15(7)28)25-20(30)17(11-22(8,23)24)26-21(31)19(14(5)6)27-18(29)10-13(3)4/h12-17,19,28H,9-11H2,1-8H3,(H,25,30)(H,26,31)(H,27,29)/t15-,16-,17-,19-/m0/s1.
What are the key properties of (2S)-4,4-difluoro-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]pentanamide?
(2S)-4,4-difluoro-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]pentanamide has a molecular weight of 449.58 g/mol, XLogP of 2.62, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]pentanamide is sourced from PubChem (CID 58057447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).