4-[2-[[4-[1-[[2-[2-[(3S,5S)-5-[(2S,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]benzoyl]amino]ethylamino]-4-oxobutanoic acid

C36H38FN9O7 — CID 164575285

IUPAC4-[2-[[4-[1-[[2-[2-[(3S,5S)-5-[(2S,4S)-2-cyano-4-fluoropyrrolidine-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]1C[C@H](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/C36H38FN9O7/c37-26-14-27(15-38)46(18-26)36(53)29-12-25(35(52)41-29)13-32(48)44-16-23-2-1-3-24(28(23)19-44)17-45-20-30(42-43-45)21-4-6-22(7-5-21)34(51)40-11-10-39-31(47)8-9-33(49)50/h1-7,20,25-27,29H,8-14,16-19H2,(H,39,47)(H,40,51)(H,41,52)(H,49,50)/t25-,26-,27-,29-/m0/s1
InChIKeyLEPIBPRELCTUHP-QFVIIZQESA-N
MW727.75 g/mol
LogP0.90
Rot. Bonds13

About 4-[2-[[4-[1-[[2-[2-[(3S,5S)-5-[(2S,4S)-2-cyano-4-fluoropyrrolidine-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,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]benzoyl]amino]ethylamino]-4-oxobutanoic acid (PubChem CID 164575285) has the molecular formula C36H38FN9O7 and a molecular weight of 727.75 g/mol. Its IUPAC name is 4-[2-[[4-[1-[[2-[2-[(3S,5S)-5-[(2S,4S)-2-cyano-4-fluoropyrrolidine-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,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]benzoyl]amino]ethylamino]-4-oxobutanoic acid
PubChem CID164575285
Molecular FormulaC36H38FN9O7
Molecular Weight727.75 g/mol
Exact Mass727.29
IUPAC Name4-[2-[[4-[1-[[2-[2-[(3S,5S)-5-[(2S,4S)-2-cyano-4-fluoropyrrolidine-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]1C[C@H](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/C36H38FN9O7/c37-26-14-27(15-38)46(18-26)36(53)29-12-25(35(52)41-29)13-32(48)44-16-23-2-1-3-24(28(23)19-44)17-45-20-30(42-43-45)21-4-6-22(7-5-21)34(51)40-11-10-39-31(47)8-9-33(49)50/h1-7,20,25-27,29H,8-14,16-19H2,(H,39,47)(H,40,51)(H,41,52)(H,49,50)/t25-,26-,27-,29-/m0/s1
InChIKeyLEPIBPRELCTUHP-QFVIIZQESA-N
XLogP0.90
TPSA219.72 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.75
LogP ≤ 50.90
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,4S)-2-cyano-4-fluoropyrrolidine-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,4S)-2-cyano-4-fluoropyrrolidine-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,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]benzoyl]amino]ethylamino]-4-oxobutanoic acid (CID 164575285) is 4-[2-[[4-[1-[[2-[2-[(3S,5S)-5-[(2S,4S)-2-cyano-4-fluoropyrrolidine-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,4S)-2-cyano-4-fluoropyrrolidine-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,4S)-2-cyano-4-fluoropyrrolidine-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]1C[C@H](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,4S)-2-cyano-4-fluoropyrrolidine-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 LEPIBPRELCTUHP-QFVIIZQESA-N. The full InChI is InChI=1S/C36H38FN9O7/c37-26-14-27(15-38)46(18-26)36(53)29-12-25(35(52)41-29)13-32(48)44-16-23-2-1-3-24(28(23)19-44)17-45-20-30(42-43-45)21-4-6-22(7-5-21)34(51)40-11-10-39-31(47)8-9-33(49)50/h1-7,20,25-27,29H,8-14,16-19H2,(H,39,47)(H,40,51)(H,41,52)(H,49,50)/t25-,26-,27-,29-/m0/s1.
What are the key properties of 4-[2-[[4-[1-[[2-[2-[(3S,5S)-5-[(2S,4S)-2-cyano-4-fluoropyrrolidine-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,4S)-2-cyano-4-fluoropyrrolidine-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 727.75 g/mol, XLogP of 0.90, 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,4S)-2-cyano-4-fluoropyrrolidine-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 164575285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).