4-[[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]methylamino]-4-oxobutanoic acid

C28H30F2N8O6 — CID 166510608

IUPAC4-[[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]methylamino]-4-oxobutanoic acid
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3cccc(Cn4cc(CNC(=O)CCC(=O)O)nn4)c3C2)C(=O)N1
InChIInChI=1S/C28H30F2N8O6/c29-28(30)8-20(9-31)38(15-28)27(44)22-6-18(26(43)33-22)7-24(40)36-11-16-2-1-3-17(21(16)14-36)12-37-13-19(34-35-37)10-32-23(39)4-5-25(41)42/h1-3,13,18,20,22H,4-8,10-12,14-15H2,(H,32,39)(H,33,43)(H,41,42)/t18-,20-,22-/m0/s1
InChIKeyVJOJQLVTSPGEOY-VCOUNFBDSA-N
MW612.59 g/mol
LogP0.30
Rot. Bonds10

About 4-[[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]methylamino]-4-oxobutanoic acid

4-[[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]methylamino]-4-oxobutanoic acid (PubChem CID 166510608) has the molecular formula C28H30F2N8O6 and a molecular weight of 612.59 g/mol. Its IUPAC name is 4-[[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]methylamino]-4-oxobutanoic acid
PubChem CID166510608
Molecular FormulaC28H30F2N8O6
Molecular Weight612.59 g/mol
Exact Mass612.23
IUPAC Name4-[[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]methylamino]-4-oxobutanoic acid
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3cccc(Cn4cc(CNC(=O)CCC(=O)O)nn4)c3C2)C(=O)N1
InChIInChI=1S/C28H30F2N8O6/c29-28(30)8-20(9-31)38(15-28)27(44)22-6-18(26(43)33-22)7-24(40)36-11-16-2-1-3-17(21(16)14-36)12-37-13-19(34-35-37)10-32-23(39)4-5-25(41)42/h1-3,13,18,20,22H,4-8,10-12,14-15H2,(H,32,39)(H,33,43)(H,41,42)/t18-,20-,22-/m0/s1
InChIKeyVJOJQLVTSPGEOY-VCOUNFBDSA-N
XLogP0.30
TPSA190.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.59
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]methylamino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]methylamino]-4-oxobutanoic acid (CID 166510608) is 4-[[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]methylamino]-4-oxobutanoic acid is N#C[C@@H]1CC(F)(F)CN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3cccc(Cn4cc(CNC(=O)CCC(=O)O)nn4)c3C2)C(=O)N1.
What is the InChIKey of 4-[[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]methylamino]-4-oxobutanoic acid?
The InChIKey is VJOJQLVTSPGEOY-VCOUNFBDSA-N. The full InChI is InChI=1S/C28H30F2N8O6/c29-28(30)8-20(9-31)38(15-28)27(44)22-6-18(26(43)33-22)7-24(40)36-11-16-2-1-3-17(21(16)14-36)12-37-13-19(34-35-37)10-32-23(39)4-5-25(41)42/h1-3,13,18,20,22H,4-8,10-12,14-15H2,(H,32,39)(H,33,43)(H,41,42)/t18-,20-,22-/m0/s1.
What are the key properties of 4-[[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]methylamino]-4-oxobutanoic acid?
4-[[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]methylamino]-4-oxobutanoic acid has a molecular weight of 612.59 g/mol, XLogP of 0.30, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 166510608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).