(2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid

C20H26F3N3O6 — CID 118665944

IUPAC(2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@](NC(CCCCCN1C(=O)C=CC1=O)C(F)(F)F)(C(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C20H26F3N3O6/c1-12(2)19(18(31)32,26-16(29)9-10-17(26)30)24-13(20(21,22)23)6-4-3-5-11-25-14(27)7-8-15(25)28/h7-8,12-13,24H,3-6,9-11H2,1-2H3,(H,31,32)/t13?,19-/m0/s1
InChIKeyQZWDMBFGQVGQIA-YFKXAPIDSA-N
MW461.44 g/mol
LogP1.58
Rot. Bonds11

About (2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid

(2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid (PubChem CID 118665944) has the molecular formula C20H26F3N3O6 and a molecular weight of 461.44 g/mol. Its IUPAC name is (2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid
PubChem CID118665944
Molecular FormulaC20H26F3N3O6
Molecular Weight461.44 g/mol
Exact Mass461.18
IUPAC Name(2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@](NC(CCCCCN1C(=O)C=CC1=O)C(F)(F)F)(C(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C20H26F3N3O6/c1-12(2)19(18(31)32,26-16(29)9-10-17(26)30)24-13(20(21,22)23)6-4-3-5-11-25-14(27)7-8-15(25)28/h7-8,12-13,24H,3-6,9-11H2,1-2H3,(H,31,32)/t13?,19-/m0/s1
InChIKeyQZWDMBFGQVGQIA-YFKXAPIDSA-N
XLogP1.58
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid (CID 118665944) is (2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid is CC(C)[C@@](NC(CCCCCN1C(=O)C=CC1=O)C(F)(F)F)(C(=O)O)N1C(=O)CCC1=O.
What is the InChIKey of (2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid?
The InChIKey is QZWDMBFGQVGQIA-YFKXAPIDSA-N. The full InChI is InChI=1S/C20H26F3N3O6/c1-12(2)19(18(31)32,26-16(29)9-10-17(26)30)24-13(20(21,22)23)6-4-3-5-11-25-14(27)7-8-15(25)28/h7-8,12-13,24H,3-6,9-11H2,1-2H3,(H,31,32)/t13?,19-/m0/s1.
What are the key properties of (2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid?
(2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid has a molecular weight of 461.44 g/mol, XLogP of 1.58, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 118665944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).