[3-[4-[[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate

C35H40N8O3 — CID 142325779

About [3-[4-[[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate

[3-[4-[[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 142325779) has the molecular formula C35H40N8O3 and a molecular weight of 620.76 g/mol. Its IUPAC name is [3-[4-[[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-[4-[[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 142325779
• Molecular Formula: C35H40N8O3
• Molecular Weight: 620.76 g/mol
• Exact Mass: 620.32
• IUPAC Name: [3-[4-[[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate
• SMILES: CN1CC[C@@H]2CN(Cc3ccc(-c4cccc(OC(=O)N5CC[C@@H](NC(=O)c6cc(-c7cnn(C)c7)cnc6N)C5)c4)cc3)C[C@@H]21
• InChI: InChI=1S/C35H40N8O3/c1-40-12-10-26-20-42(22-32(26)40)18-23-6-8-24(9-7-23)25-4-3-5-30(14-25)46-35(45)43-13-11-29(21-43)39-34(44)31-15-27(16-37-33(31)36)28-17-38-41(2)19-28/h3-9,14-17,19,26,29,32H,10-13,18,20-22H2,1-2H3,(H2,36,37)(H,39,44)/t26-,29-,32+/m1/s1
• InChIKey: NJXNETDDSGRMLK-LIUITUQLSA-N
• XLogP: 3.87
• TPSA: 121.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.76
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of [3-[4-[[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate (CID 142325779) is [3-[4-[[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for [3-[4-[[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for [3-[4-[[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate is CN1CC[C@@H]2CN(Cc3ccc(-c4cccc(OC(=O)N5CC[C@@H](NC(=O)c6cc(-c7cnn(C)c7)cnc6N)C5)c4)cc3)C[C@@H]21.

What is the InChIKey of [3-[4-[[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate?

The InChIKey is NJXNETDDSGRMLK-LIUITUQLSA-N. The full InChI is InChI=1S/C35H40N8O3/c1-40-12-10-26-20-42(22-32(26)40)18-23-6-8-24(9-7-23)25-4-3-5-30(14-25)46-35(45)43-13-11-29(21-43)39-34(44)31-15-27(16-37-33(31)36)28-17-38-41(2)19-28/h3-9,14-17,19,26,29,32H,10-13,18,20-22H2,1-2H3,(H2,36,37)(H,39,44)/t26-,29-,32+/m1/s1.

What are the key properties of [3-[4-[[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate?

[3-[4-[[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 620.76 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142325779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).