[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2-amino-3-methylbutanoate

C24H28ClF3N4O5 — CID 165399076

IUPAC[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)OCN1C(=O)N[C@](CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)(C2CC2)C1=O
InChIInChI=1S/C24H28ClF3N4O5/c1-12(2)19(29)20(34)37-11-32-21(35)23(15-3-4-15,30-22(32)36)6-5-18(33)31-9-13-7-16(24(26,27)28)17(25)8-14(13)10-31/h7-8,12,15,19H,3-6,9-11,29H2,1-2H3,(H,30,36)/t19?,23-/m1/s1
InChIKeyZBKYSMDBBWUHHS-LEQGEALCSA-N
MW544.96 g/mol
LogP3.17
Rot. Bonds8

About [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2-amino-3-methylbutanoate

[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2-amino-3-methylbutanoate (PubChem CID 165399076) has the molecular formula C24H28ClF3N4O5 and a molecular weight of 544.96 g/mol. Its IUPAC name is [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2-amino-3-methylbutanoate
PubChem CID165399076
Molecular FormulaC24H28ClF3N4O5
Molecular Weight544.96 g/mol
Exact Mass544.17
IUPAC Name[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)OCN1C(=O)N[C@](CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)(C2CC2)C1=O
InChIInChI=1S/C24H28ClF3N4O5/c1-12(2)19(29)20(34)37-11-32-21(35)23(15-3-4-15,30-22(32)36)6-5-18(33)31-9-13-7-16(24(26,27)28)17(25)8-14(13)10-31/h7-8,12,15,19H,3-6,9-11,29H2,1-2H3,(H,30,36)/t19?,23-/m1/s1
InChIKeyZBKYSMDBBWUHHS-LEQGEALCSA-N
XLogP3.17
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.96
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2-amino-3-methylbutanoate?
The IUPAC name of [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2-amino-3-methylbutanoate (CID 165399076) is [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2-amino-3-methylbutanoate.
What is the SMILES notation for [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2-amino-3-methylbutanoate?
The canonical SMILES for [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2-amino-3-methylbutanoate is CC(C)C(N)C(=O)OCN1C(=O)N[C@](CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)(C2CC2)C1=O.
What is the InChIKey of [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2-amino-3-methylbutanoate?
The InChIKey is ZBKYSMDBBWUHHS-LEQGEALCSA-N. The full InChI is InChI=1S/C24H28ClF3N4O5/c1-12(2)19(29)20(34)37-11-32-21(35)23(15-3-4-15,30-22(32)36)6-5-18(33)31-9-13-7-16(24(26,27)28)17(25)8-14(13)10-31/h7-8,12,15,19H,3-6,9-11,29H2,1-2H3,(H,30,36)/t19?,23-/m1/s1.
What are the key properties of [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2-amino-3-methylbutanoate?
[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2-amino-3-methylbutanoate has a molecular weight of 544.96 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2-amino-3-methylbutanoate is sourced from PubChem (CID 165399076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).