4-[2-[[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]benzoyl]amino]ethylamino]-4-oxobutanoic acid

C36H37F2N9O7 — CID 164575289

IUPAC4-[2-[[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]benzoyl]amino]ethylamino]-4-oxobutanoic acid
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3cccc(Cn4cc(-c5ccc(C(=O)NCCNC(=O)CCC(=O)O)cc5)nn4)c3C2)C(=O)N1
InChIInChI=1S/C36H37F2N9O7/c37-36(38)14-26(15-39)47(20-36)35(54)28-12-25(34(53)42-28)13-31(49)45-16-23-2-1-3-24(27(23)18-45)17-46-19-29(43-44-46)21-4-6-22(7-5-21)33(52)41-11-10-40-30(48)8-9-32(50)51/h1-7,19,25-26,28H,8-14,16-18,20H2,(H,40,48)(H,41,52)(H,42,53)(H,50,51)/t25-,26-,28-/m0/s1
InChIKeySSMDKUJUHBMILI-NSVAZKTRSA-N
MW745.74 g/mol
LogP1.20
Rot. Bonds13

About 4-[2-[[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]benzoyl]amino]ethylamino]-4-oxobutanoic acid

4-[2-[[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]benzoyl]amino]ethylamino]-4-oxobutanoic acid (PubChem CID 164575289) has the molecular formula C36H37F2N9O7 and a molecular weight of 745.74 g/mol. Its IUPAC name is 4-[2-[[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]benzoyl]amino]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[[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]benzoyl]amino]ethylamino]-4-oxobutanoic acid
PubChem CID164575289
Molecular FormulaC36H37F2N9O7
Molecular Weight745.74 g/mol
Exact Mass745.28
IUPAC Name4-[2-[[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]benzoyl]amino]ethylamino]-4-oxobutanoic acid
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3cccc(Cn4cc(-c5ccc(C(=O)NCCNC(=O)CCC(=O)O)cc5)nn4)c3C2)C(=O)N1
InChIInChI=1S/C36H37F2N9O7/c37-36(38)14-26(15-39)47(20-36)35(54)28-12-25(34(53)42-28)13-31(49)45-16-23-2-1-3-24(27(23)18-45)17-46-19-29(43-44-46)21-4-6-22(7-5-21)33(52)41-11-10-40-30(48)8-9-32(50)51/h1-7,19,25-26,28H,8-14,16-18,20H2,(H,40,48)(H,41,52)(H,42,53)(H,50,51)/t25-,26-,28-/m0/s1
InChIKeySSMDKUJUHBMILI-NSVAZKTRSA-N
XLogP1.20
TPSA219.72 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.74
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[2-[[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]benzoyl]amino]ethylamino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[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]benzoyl]amino]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[[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]benzoyl]amino]ethylamino]-4-oxobutanoic acid (CID 164575289) is 4-[2-[[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]benzoyl]amino]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[[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]benzoyl]amino]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[[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]benzoyl]amino]ethylamino]-4-oxobutanoic acid is N#C[C@@H]1CC(F)(F)CN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3cccc(Cn4cc(-c5ccc(C(=O)NCCNC(=O)CCC(=O)O)cc5)nn4)c3C2)C(=O)N1.
What is the InChIKey of 4-[2-[[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]benzoyl]amino]ethylamino]-4-oxobutanoic acid?
The InChIKey is SSMDKUJUHBMILI-NSVAZKTRSA-N. The full InChI is InChI=1S/C36H37F2N9O7/c37-36(38)14-26(15-39)47(20-36)35(54)28-12-25(34(53)42-28)13-31(49)45-16-23-2-1-3-24(27(23)18-45)17-46-19-29(43-44-46)21-4-6-22(7-5-21)33(52)41-11-10-40-30(48)8-9-32(50)51/h1-7,19,25-26,28H,8-14,16-18,20H2,(H,40,48)(H,41,52)(H,42,53)(H,50,51)/t25-,26-,28-/m0/s1.
What are the key properties of 4-[2-[[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]benzoyl]amino]ethylamino]-4-oxobutanoic acid?
4-[2-[[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]benzoyl]amino]ethylamino]-4-oxobutanoic acid has a molecular weight of 745.74 g/mol, XLogP of 1.20, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[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]benzoyl]amino]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 164575289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).