(2,5-dioxopyrrolidin-1-yl) 5-[2-[[4-[[4-[[(3S)-1-[[2-[6-(2-cyanoethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-3-methylpiperidin-1-ium-1-yl]methyl]phenyl]sulfamoyl]-3-nitrobenzoyl]amino]ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetate

C58H61F6N13O14S — CID 169179359

IUPAC(2,5-dioxopyrrolidin-1-yl) 5-[2-[[4-[[4-[[(3S)-1-[[2-[6-(2-cyanoethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-3-methylpiperidin-1-ium-1-yl]methyl]phenyl]sulfamoyl]-3-nitrobenzoyl]amino]ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetate
SMILESC[C@H]1CCC[N+](Cc2ccc(NS(=O)(=O)c3ccc(C(=O)NCCNC(=O)CCCC(=O)ON4C(=O)CCC4=O)cc3[N+](=O)[O-])cc2)(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cc(C4(Cc5nncn5C)COC4)cc(NCCC#N)n2)C3=O)C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C56H60F3N13O12S.C2HF3O2/c1-35-6-4-21-72(29-35,31-37-22-41-42(43(23-37)56(57,58)59)28-69(54(41)78)47-26-39(25-46(65-47)61-18-5-17-60)55(32-83-33-55)27-48-66-64-34-68(48)2)30-36-9-12-40(13-10-36)67-85(81,82)45-14-11-38(24-44(45)71(79)80)53(77)63-20-19-62-49(73)7-3-8-52(76)84-70-50(74)15-16-51(70)75;3-2(4,5)1(6)7/h9-14,22-26,34-35,67H,3-8,15-16,18-21,27-33H2,1-2H3,(H2-,61,62,63,65,73,77);(H,6,7)/t35-,72?;/m0./s1
InChIKeyGZIBATLTPPYMRP-IDQLAZFTSA-N
MW1310.26 g/mol
LogP4.80
Rot. Bonds24

About (2,5-dioxopyrrolidin-1-yl) 5-[2-[[4-[[4-[[(3S)-1-[[2-[6-(2-cyanoethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-3-methylpiperidin-1-ium-1-yl]methyl]phenyl]sulfamoyl]-3-nitrobenzoyl]amino]ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetate

(2,5-dioxopyrrolidin-1-yl) 5-[2-[[4-[[4-[[(3S)-1-[[2-[6-(2-cyanoethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-3-methylpiperidin-1-ium-1-yl]methyl]phenyl]sulfamoyl]-3-nitrobenzoyl]amino]ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetate (PubChem CID 169179359) has the molecular formula C58H61F6N13O14S and a molecular weight of 1310.26 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 5-[2-[[4-[[4-[[(3S)-1-[[2-[6-(2-cyanoethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-3-methylpiperidin-1-ium-1-yl]methyl]phenyl]sulfamoyl]-3-nitrobenzoyl]amino]ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 5-[2-[[4-[[4-[[(3S)-1-[[2-[6-(2-cyanoethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-3-methylpiperidin-1-ium-1-yl]methyl]phenyl]sulfamoyl]-3-nitrobenzoyl]amino]ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetate
PubChem CID169179359
Molecular FormulaC58H61F6N13O14S
Molecular Weight1310.26 g/mol
Exact Mass1309.41
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 5-[2-[[4-[[4-[[(3S)-1-[[2-[6-(2-cyanoethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-3-methylpiperidin-1-ium-1-yl]methyl]phenyl]sulfamoyl]-3-nitrobenzoyl]amino]ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetate
SMILESC[C@H]1CCC[N+](Cc2ccc(NS(=O)(=O)c3ccc(C(=O)NCCNC(=O)CCCC(=O)ON4C(=O)CCC4=O)cc3[N+](=O)[O-])cc2)(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cc(C4(Cc5nncn5C)COC4)cc(NCCC#N)n2)C3=O)C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C56H60F3N13O12S.C2HF3O2/c1-35-6-4-21-72(29-35,31-37-22-41-42(43(23-37)56(57,58)59)28-69(54(41)78)47-26-39(25-46(65-47)61-18-5-17-60)55(32-83-33-55)27-48-66-64-34-68(48)2)30-36-9-12-40(13-10-36)67-85(81,82)45-14-11-38(24-44(45)71(79)80)53(77)63-20-19-62-49(73)7-3-8-52(76)84-70-50(74)15-16-51(70)75;3-2(4,5)1(6)7/h9-14,22-26,34-35,67H,3-8,15-16,18-21,27-33H2,1-2H3,(H2-,61,62,63,65,73,77);(H,6,7)/t35-,72?;/m0./s1
InChIKeyGZIBATLTPPYMRP-IDQLAZFTSA-N
XLogP4.80
TPSA360.28 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001310.26
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[2-[[4-[[4-[[(3S)-1-[[2-[6-(2-cyanoethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-3-methylpiperidin-1-ium-1-yl]methyl]phenyl]sulfamoyl]-3-nitrobenzoyl]amino]ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[2-[[4-[[4-[[(3S)-1-[[2-[6-(2-cyanoethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-3-methylpiperidin-1-ium-1-yl]methyl]phenyl]sulfamoyl]-3-nitrobenzoyl]amino]ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetate (CID 169179359) is (2,5-dioxopyrrolidin-1-yl) 5-[2-[[4-[[4-[[(3S)-1-[[2-[6-(2-cyanoethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-3-methylpiperidin-1-ium-1-yl]methyl]phenyl]sulfamoyl]-3-nitrobenzoyl]amino]ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 5-[2-[[4-[[4-[[(3S)-1-[[2-[6-(2-cyanoethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-3-methylpiperidin-1-ium-1-yl]methyl]phenyl]sulfamoyl]-3-nitrobenzoyl]amino]ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 5-[2-[[4-[[4-[[(3S)-1-[[2-[6-(2-cyanoethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-3-methylpiperidin-1-ium-1-yl]methyl]phenyl]sulfamoyl]-3-nitrobenzoyl]amino]ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetate is C[C@H]1CCC[N+](Cc2ccc(NS(=O)(=O)c3ccc(C(=O)NCCNC(=O)CCCC(=O)ON4C(=O)CCC4=O)cc3[N+](=O)[O-])cc2)(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cc(C4(Cc5nncn5C)COC4)cc(NCCC#N)n2)C3=O)C1.O=C([O-])C(F)(F)F.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 5-[2-[[4-[[4-[[(3S)-1-[[2-[6-(2-cyanoethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-3-methylpiperidin-1-ium-1-yl]methyl]phenyl]sulfamoyl]-3-nitrobenzoyl]amino]ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetate?
The InChIKey is GZIBATLTPPYMRP-IDQLAZFTSA-N. The full InChI is InChI=1S/C56H60F3N13O12S.C2HF3O2/c1-35-6-4-21-72(29-35,31-37-22-41-42(43(23-37)56(57,58)59)28-69(54(41)78)47-26-39(25-46(65-47)61-18-5-17-60)55(32-83-33-55)27-48-66-64-34-68(48)2)30-36-9-12-40(13-10-36)67-85(81,82)45-14-11-38(24-44(45)71(79)80)53(77)63-20-19-62-49(73)7-3-8-52(76)84-70-50(74)15-16-51(70)75;3-2(4,5)1(6)7/h9-14,22-26,34-35,67H,3-8,15-16,18-21,27-33H2,1-2H3,(H2-,61,62,63,65,73,77);(H,6,7)/t35-,72?;/m0./s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 5-[2-[[4-[[4-[[(3S)-1-[[2-[6-(2-cyanoethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-3-methylpiperidin-1-ium-1-yl]methyl]phenyl]sulfamoyl]-3-nitrobenzoyl]amino]ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetate?
(2,5-dioxopyrrolidin-1-yl) 5-[2-[[4-[[4-[[(3S)-1-[[2-[6-(2-cyanoethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-3-methylpiperidin-1-ium-1-yl]methyl]phenyl]sulfamoyl]-3-nitrobenzoyl]amino]ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetate has a molecular weight of 1310.26 g/mol, XLogP of 4.80, 24 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 5-[2-[[4-[[4-[[(3S)-1-[[2-[6-(2-cyanoethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-3-methylpiperidin-1-ium-1-yl]methyl]phenyl]sulfamoyl]-3-nitrobenzoyl]amino]ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetate is sourced from PubChem (CID 169179359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).