(2S)-3-methyl-2-(3-methylbutanoylamino)-N-[(2S)-4,4,4-trifluoro-1-[[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxobutan-2-yl]butanamide

C21H38F3N3O4 — CID 58057431

IUPAC(2S)-3-methyl-2-(3-methylbutanoylamino)-N-[(2S)-4,4,4-trifluoro-1-[[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxobutan-2-yl]butanamide
SMILESCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(F)(F)F)C(=O)N[C@@H](CC(C)C)[C@H](C)O)C(C)C
InChIInChI=1S/C21H38F3N3O4/c1-11(2)8-15(14(7)28)25-19(30)16(10-21(22,23)24)26-20(31)18(13(5)6)27-17(29)9-12(3)4/h11-16,18,28H,8-10H2,1-7H3,(H,25,30)(H,26,31)(H,27,29)/t14-,15-,16-,18-/m0/s1
InChIKeySGRLIWGPOWSOBE-OVWQWFNUSA-N
MW453.55 g/mol
LogP2.52
Rot. Bonds12

About (2S)-3-methyl-2-(3-methylbutanoylamino)-N-[(2S)-4,4,4-trifluoro-1-[[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxobutan-2-yl]butanamide

(2S)-3-methyl-2-(3-methylbutanoylamino)-N-[(2S)-4,4,4-trifluoro-1-[[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxobutan-2-yl]butanamide (PubChem CID 58057431) has the molecular formula C21H38F3N3O4 and a molecular weight of 453.55 g/mol. Its IUPAC name is (2S)-3-methyl-2-(3-methylbutanoylamino)-N-[(2S)-4,4,4-trifluoro-1-[[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxobutan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-(3-methylbutanoylamino)-N-[(2S)-4,4,4-trifluoro-1-[[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxobutan-2-yl]butanamide
PubChem CID58057431
Molecular FormulaC21H38F3N3O4
Molecular Weight453.55 g/mol
Exact Mass453.28
IUPAC Name(2S)-3-methyl-2-(3-methylbutanoylamino)-N-[(2S)-4,4,4-trifluoro-1-[[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxobutan-2-yl]butanamide
SMILESCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(F)(F)F)C(=O)N[C@@H](CC(C)C)[C@H](C)O)C(C)C
InChIInChI=1S/C21H38F3N3O4/c1-11(2)8-15(14(7)28)25-19(30)16(10-21(22,23)24)26-20(31)18(13(5)6)27-17(29)9-12(3)4/h11-16,18,28H,8-10H2,1-7H3,(H,25,30)(H,26,31)(H,27,29)/t14-,15-,16-,18-/m0/s1
InChIKeySGRLIWGPOWSOBE-OVWQWFNUSA-N
XLogP2.52
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-3-methyl-2-(3-methylbutanoylamino)-N-[(2S)-4,4,4-trifluoro-1-[[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxobutan-2-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(3-methylbutanoylamino)-N-[(2S)-4,4,4-trifluoro-1-[[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxobutan-2-yl]butanamide?
The IUPAC name of (2S)-3-methyl-2-(3-methylbutanoylamino)-N-[(2S)-4,4,4-trifluoro-1-[[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxobutan-2-yl]butanamide (CID 58057431) is (2S)-3-methyl-2-(3-methylbutanoylamino)-N-[(2S)-4,4,4-trifluoro-1-[[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxobutan-2-yl]butanamide.
What is the SMILES notation for (2S)-3-methyl-2-(3-methylbutanoylamino)-N-[(2S)-4,4,4-trifluoro-1-[[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxobutan-2-yl]butanamide?
The canonical SMILES for (2S)-3-methyl-2-(3-methylbutanoylamino)-N-[(2S)-4,4,4-trifluoro-1-[[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxobutan-2-yl]butanamide is CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(F)(F)F)C(=O)N[C@@H](CC(C)C)[C@H](C)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-(3-methylbutanoylamino)-N-[(2S)-4,4,4-trifluoro-1-[[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxobutan-2-yl]butanamide?
The InChIKey is SGRLIWGPOWSOBE-OVWQWFNUSA-N. The full InChI is InChI=1S/C21H38F3N3O4/c1-11(2)8-15(14(7)28)25-19(30)16(10-21(22,23)24)26-20(31)18(13(5)6)27-17(29)9-12(3)4/h11-16,18,28H,8-10H2,1-7H3,(H,25,30)(H,26,31)(H,27,29)/t14-,15-,16-,18-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(3-methylbutanoylamino)-N-[(2S)-4,4,4-trifluoro-1-[[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxobutan-2-yl]butanamide?
(2S)-3-methyl-2-(3-methylbutanoylamino)-N-[(2S)-4,4,4-trifluoro-1-[[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxobutan-2-yl]butanamide has a molecular weight of 453.55 g/mol, XLogP of 2.52, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(3-methylbutanoylamino)-N-[(2S)-4,4,4-trifluoro-1-[[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxobutan-2-yl]butanamide is sourced from PubChem (CID 58057431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).