(2S)-4-(2,5-dioxopyrrolidin-1-yl)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid

C20H26F3N3O6 — CID 118665943

IUPAC(2S)-4-(2,5-dioxopyrrolidin-1-yl)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid
SMILESCC(CN1C(=O)CCC1=O)[C@H](NC(CCCCCN1C(=O)C=CC1=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C20H26F3N3O6/c1-12(11-26-16(29)8-9-17(26)30)18(19(31)32)24-13(20(21,22)23)5-3-2-4-10-25-14(27)6-7-15(25)28/h6-7,12-13,18,24H,2-5,8-11H2,1H3,(H,31,32)/t12?,13?,18-/m0/s1
InChIKeyYKSBVZMZSHDIOV-KJBLDROHSA-N
MW461.44 g/mol
LogP1.23
Rot. Bonds12

About (2S)-4-(2,5-dioxopyrrolidin-1-yl)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid

(2S)-4-(2,5-dioxopyrrolidin-1-yl)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid (PubChem CID 118665943) has the molecular formula C20H26F3N3O6 and a molecular weight of 461.44 g/mol. Its IUPAC name is (2S)-4-(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)-4-(2,5-dioxopyrrolidin-1-yl)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid
PubChem CID118665943
Molecular FormulaC20H26F3N3O6
Molecular Weight461.44 g/mol
Exact Mass461.18
IUPAC Name(2S)-4-(2,5-dioxopyrrolidin-1-yl)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid
SMILESCC(CN1C(=O)CCC1=O)[C@H](NC(CCCCCN1C(=O)C=CC1=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C20H26F3N3O6/c1-12(11-26-16(29)8-9-17(26)30)18(19(31)32)24-13(20(21,22)23)5-3-2-4-10-25-14(27)6-7-15(25)28/h6-7,12-13,18,24H,2-5,8-11H2,1H3,(H,31,32)/t12?,13?,18-/m0/s1
InChIKeyYKSBVZMZSHDIOV-KJBLDROHSA-N
XLogP1.23
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 51.23
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)-4-(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)-4-(2,5-dioxopyrrolidin-1-yl)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid (CID 118665943) is (2S)-4-(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)-4-(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)-4-(2,5-dioxopyrrolidin-1-yl)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid is CC(CN1C(=O)CCC1=O)[C@H](NC(CCCCCN1C(=O)C=CC1=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-4-(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 YKSBVZMZSHDIOV-KJBLDROHSA-N. The full InChI is InChI=1S/C20H26F3N3O6/c1-12(11-26-16(29)8-9-17(26)30)18(19(31)32)24-13(20(21,22)23)5-3-2-4-10-25-14(27)6-7-15(25)28/h6-7,12-13,18,24H,2-5,8-11H2,1H3,(H,31,32)/t12?,13?,18-/m0/s1.
What are the key properties of (2S)-4-(2,5-dioxopyrrolidin-1-yl)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid?
(2S)-4-(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 1.23, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(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 118665943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).