2-amino-5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-3-carboxylic acid;5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylsulfonylpyridine-2-carboxamide;5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylsulfonylpyridine-2-carboxamide;5-[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]pyridine-3-carbohydrazide

C87H74N20O25S2 — CID 158214069

About 2-amino-5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-3-carboxylic acid;5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylsulfonylpyridine-2-carboxamide;5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylsulfonylpyridine-2-carboxamide;5-[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]pyridine-3-carbohydrazide

2-amino-5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-3-carboxylic acid;5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylsulfonylpyridine-2-carboxamide;5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylsulfonylpyridine-2-carboxamide;5-[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]pyridine-3-carbohydrazide (PubChem CID 158214069) has the molecular formula C87H74N20O25S2 and a molecular weight of 1863.80 g/mol. Its IUPAC name is 2-amino-5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-3-carboxylic acid;5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylsulfonylpyridine-2-carboxamide;5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylsulfonylpyridine-2-carboxamide;5-[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]pyridine-3-carbohydrazide.

Molecular Properties

• Compound Name: 2-amino-5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-3-carboxylic acid;5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylsulfonylpyridine-2-carboxamide;5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylsulfonylpyridine-2-carboxamide;5-[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]pyridine-3-carbohydrazide
• PubChem CID: 158214069
• Molecular Formula: C87H74N20O25S2
• Molecular Weight: 1863.80 g/mol
• Exact Mass: 1862.46
• IUPAC Name: 2-amino-5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-3-carboxylic acid;5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylsulfonylpyridine-2-carboxamide;5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylsulfonylpyridine-2-carboxamide;5-[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]pyridine-3-carbohydrazide
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(=O)NS(C)(=O)=O)nc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3ccc(C(=O)NS(C)(=O)=O)nc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3cnc(N)c(C(=O)O)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3cncc(C(=O)NN)c3)CC(=O)NC1=O)C2
• InChI: InChI=1S/2C22H19N5O7S.C22H19N5O5.C21H17N5O6/c2*1-34-15-5-4-14-11-27(19(29)16(14)9-15)12-22(20(30)24-21(31)25-22)8-7-13-3-6-17(23-10-13)18(28)26-35(2,32)33;1-32-16-3-2-14-11-27(20(30)17(14)7-16)12-22(8-18(28)25-21(22)31)5-4-13-6-15(10-24-9-13)19(29)26-23;1-32-13-3-2-12-9-26(17(27)14(12)7-13)10-21(19(30)24-20(31)25-21)5-4-11-6-15(18(28)29)16(22)23-8-11/h2*3-6,9-10H,11-12H2,1-2H3,(H,26,28)(H2,24,25,30,31);2-3,6-7,9-10H,8,11-12,23H2,1H3,(H,26,29)(H,25,28,31);2-3,6-8H,9-10H2,1H3,(H2,22,23)(H,28,29)(H2,24,25,30,31)/t3*22-;21-/m1000/s1
• InChIKey: GCKUBQIUFCUZFE-TWVJVHTLSA-N
• XLogP: -1.58
• TPSA: 635.41 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 30
• Rotatable Bonds: 18
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1863.80
LogP ≤ 5	-1.58
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-3-carboxylic acid;5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylsulfonylpyridine-2-carboxamide;5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylsulfonylpyridine-2-carboxamide;5-[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]pyridine-3-carbohydrazide?

The IUPAC name of 2-amino-5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-3-carboxylic acid;5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylsulfonylpyridine-2-carboxamide;5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylsulfonylpyridine-2-carboxamide;5-[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]pyridine-3-carbohydrazide (CID 158214069) is 2-amino-5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-3-carboxylic acid;5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylsulfonylpyridine-2-carboxamide;5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylsulfonylpyridine-2-carboxamide;5-[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]pyridine-3-carbohydrazide.

What is the SMILES notation for 2-amino-5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-3-carboxylic acid;5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylsulfonylpyridine-2-carboxamide;5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylsulfonylpyridine-2-carboxamide;5-[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]pyridine-3-carbohydrazide?

The canonical SMILES for 2-amino-5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-3-carboxylic acid;5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylsulfonylpyridine-2-carboxamide;5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylsulfonylpyridine-2-carboxamide;5-[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]pyridine-3-carbohydrazide is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(=O)NS(C)(=O)=O)nc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3ccc(C(=O)NS(C)(=O)=O)nc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3cnc(N)c(C(=O)O)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3cncc(C(=O)NN)c3)CC(=O)NC1=O)C2.

What is the InChIKey of 2-amino-5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-3-carboxylic acid;5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylsulfonylpyridine-2-carboxamide;5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylsulfonylpyridine-2-carboxamide;5-[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]pyridine-3-carbohydrazide?

The InChIKey is GCKUBQIUFCUZFE-TWVJVHTLSA-N. The full InChI is InChI=1S/2C22H19N5O7S.C22H19N5O5.C21H17N5O6/c2*1-34-15-5-4-14-11-27(19(29)16(14)9-15)12-22(20(30)24-21(31)25-22)8-7-13-3-6-17(23-10-13)18(28)26-35(2,32)33;1-32-16-3-2-14-11-27(20(30)17(14)7-16)12-22(8-18(28)25-21(22)31)5-4-13-6-15(10-24-9-13)19(29)26-23;1-32-13-3-2-12-9-26(17(27)14(12)7-13)10-21(19(30)24-20(31)25-21)5-4-11-6-15(18(28)29)16(22)23-8-11/h2*3-6,9-10H,11-12H2,1-2H3,(H,26,28)(H2,24,25,30,31);2-3,6-7,9-10H,8,11-12,23H2,1H3,(H,26,29)(H,25,28,31);2-3,6-8H,9-10H2,1H3,(H2,22,23)(H,28,29)(H2,24,25,30,31)/t3*22-;21-/m1000/s1.

What are the key properties of 2-amino-5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-3-carboxylic acid;5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylsulfonylpyridine-2-carboxamide;5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylsulfonylpyridine-2-carboxamide;5-[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]pyridine-3-carbohydrazide?

2-amino-5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-3-carboxylic acid;5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylsulfonylpyridine-2-carboxamide;5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylsulfonylpyridine-2-carboxamide;5-[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]pyridine-3-carbohydrazide has a molecular weight of 1863.80 g/mol, XLogP of -1.58, 18 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-3-carboxylic acid;5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylsulfonylpyridine-2-carboxamide;5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylsulfonylpyridine-2-carboxamide;5-[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]pyridine-3-carbohydrazide is sourced from PubChem (CID 158214069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).