[1-[[(2S)-1-[[4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]azanide;yttrium

C19H31F3N5O5Y- — CID 59968584

About [1-[[(2S)-1-[[4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]azanide;yttrium

[1-[[(2S)-1-[[4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]azanide;yttrium (PubChem CID 59968584) has the molecular formula C19H31F3N5O5Y- and a molecular weight of 555.39 g/mol. Its IUPAC name is [1-[[(2S)-1-[[4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]azanide;yttrium.

Molecular Properties

• Compound Name: [1-[[(2S)-1-[[4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]azanide;yttrium
• PubChem CID: 59968584
• Molecular Formula: C19H31F3N5O5Y-
• Molecular Weight: 555.39 g/mol
• Exact Mass: 555.13
• IUPAC Name: [1-[[(2S)-1-[[4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]azanide;yttrium
• SMILES: CC([NH-])C(=O)N[C@H](C(=O)NC(CC(=O)N(C)C)C(=O)NC(C)C(=O)C(F)(F)F)C(C)(C)C.[Y]
• InChI: InChI=1S/C19H31F3N5O5.Y/c1-9(23)15(30)26-13(18(3,4)5)17(32)25-11(8-12(28)27(6)7)16(31)24-10(2)14(29)19(20,21)22;/h9-11,13,23H,8H2,1-7H3,(H,24,31)(H,25,32)(H,26,30);/q-1;/t9?,10?,11?,13-;/m1./s1
• InChIKey: JUKXCLHHOKLUFC-SPZBZESPSA-N
• XLogP: 0.55
• TPSA: 148.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.39
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-[[(2S)-1-[[4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]azanide;yttrium?

The IUPAC name of [1-[[(2S)-1-[[4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]azanide;yttrium (CID 59968584) is [1-[[(2S)-1-[[4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]azanide;yttrium.

What is the SMILES notation for [1-[[(2S)-1-[[4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]azanide;yttrium?

The canonical SMILES for [1-[[(2S)-1-[[4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]azanide;yttrium is CC([NH-])C(=O)N[C@H](C(=O)NC(CC(=O)N(C)C)C(=O)NC(C)C(=O)C(F)(F)F)C(C)(C)C.[Y].

What is the InChIKey of [1-[[(2S)-1-[[4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]azanide;yttrium?

The InChIKey is JUKXCLHHOKLUFC-SPZBZESPSA-N. The full InChI is InChI=1S/C19H31F3N5O5.Y/c1-9(23)15(30)26-13(18(3,4)5)17(32)25-11(8-12(28)27(6)7)16(31)24-10(2)14(29)19(20,21)22;/h9-11,13,23H,8H2,1-7H3,(H,24,31)(H,25,32)(H,26,30);/q-1;/t9?,10?,11?,13-;/m1./s1.

What are the key properties of [1-[[(2S)-1-[[4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]azanide;yttrium?

[1-[[(2S)-1-[[4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]azanide;yttrium has a molecular weight of 555.39 g/mol, XLogP of 0.55, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2S)-1-[[4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]azanide;yttrium is sourced from PubChem (CID 59968584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).