(2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide

C19H31F3N4O5 — CID 10647279

IUPAC(2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C)C(=O)NC(C)C(=O)C(F)(F)F)C(C)C)C(C)C
InChIInChI=1S/C19H31F3N4O5/c1-8(2)13(25-12(7)27)18(31)26-14(9(3)4)17(30)24-11(6)16(29)23-10(5)15(28)19(20,21)22/h8-11,13-14H,1-7H3,(H,23,29)(H,24,30)(H,25,27)(H,26,31)/t10?,11-,13+,14+/m1/s1
InChIKeyHUBFXRFBCOZGKG-IIMLIAAYSA-N
MW452.47 g/mol
LogP0.43
Rot. Bonds10

About (2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide

(2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide (PubChem CID 10647279) has the molecular formula C19H31F3N4O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is (2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide
PubChem CID10647279
Molecular FormulaC19H31F3N4O5
Molecular Weight452.47 g/mol
Exact Mass452.22
IUPAC Name(2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C)C(=O)NC(C)C(=O)C(F)(F)F)C(C)C)C(C)C
InChIInChI=1S/C19H31F3N4O5/c1-8(2)13(25-12(7)27)18(31)26-14(9(3)4)17(30)24-11(6)16(29)23-10(5)15(28)19(20,21)22/h8-11,13-14H,1-7H3,(H,23,29)(H,24,30)(H,25,27)(H,26,31)/t10?,11-,13+,14+/m1/s1
InChIKeyHUBFXRFBCOZGKG-IIMLIAAYSA-N
XLogP0.43
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide?
The IUPAC name of (2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide (CID 10647279) is (2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide?
The canonical SMILES for (2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide is CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C)C(=O)NC(C)C(=O)C(F)(F)F)C(C)C)C(C)C.
What is the InChIKey of (2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide?
The InChIKey is HUBFXRFBCOZGKG-IIMLIAAYSA-N. The full InChI is InChI=1S/C19H31F3N4O5/c1-8(2)13(25-12(7)27)18(31)26-14(9(3)4)17(30)24-11(6)16(29)23-10(5)15(28)19(20,21)22/h8-11,13-14H,1-7H3,(H,23,29)(H,24,30)(H,25,27)(H,26,31)/t10?,11-,13+,14+/m1/s1.
What are the key properties of (2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide?
(2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide has a molecular weight of 452.47 g/mol, XLogP of 0.43, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide is sourced from PubChem (CID 10647279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).