(2S,4R)-2-(dimethylcarbamothioyl)-4-[2-(2-hydroxyethoxy)ethoxy]-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide

C32H41N7O5S — CID 171649362

About (2S,4R)-2-(dimethylcarbamothioyl)-4-[2-(2-hydroxyethoxy)ethoxy]-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide

(2S,4R)-2-(dimethylcarbamothioyl)-4-[2-(2-hydroxyethoxy)ethoxy]-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide (PubChem CID 171649362) has the molecular formula C32H41N7O5S and a molecular weight of 635.79 g/mol. Its IUPAC name is (2S,4R)-2-(dimethylcarbamothioyl)-4-[2-(2-hydroxyethoxy)ethoxy]-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-2-(dimethylcarbamothioyl)-4-[2-(2-hydroxyethoxy)ethoxy]-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide
• PubChem CID: 171649362
• Molecular Formula: C32H41N7O5S
• Molecular Weight: 635.79 g/mol
• Exact Mass: 635.29
• IUPAC Name: (2S,4R)-2-(dimethylcarbamothioyl)-4-[2-(2-hydroxyethoxy)ethoxy]-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide
• SMILES: Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1C[C@H](OCCOCCO)C[C@H]1C(=S)N(C)C
• InChI: InChI=1S/C32H41N7O5S/c1-21-15-22(30(41)38-19-24-18-34-37(4)29(24)35-26-7-5-6-8-27(26)38)9-10-23(21)17-33-32(42)39-20-25(44-14-13-43-12-11-40)16-28(39)31(45)36(2)3/h5-10,15,18,25,28,35,40H,11-14,16-17,19-20H2,1-4H3,(H,33,42)/t25-,28+/m1/s1
• InChIKey: NDLOVUMSSYQBLP-NAKRPHOHSA-N
• XLogP: 3.20
• TPSA: 124.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.79
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(dimethylcarbamothioyl)-4-[2-(2-hydroxyethoxy)ethoxy]-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide?

The IUPAC name of (2S,4R)-2-(dimethylcarbamothioyl)-4-[2-(2-hydroxyethoxy)ethoxy]-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide (CID 171649362) is (2S,4R)-2-(dimethylcarbamothioyl)-4-[2-(2-hydroxyethoxy)ethoxy]-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide.

What is the SMILES notation for (2S,4R)-2-(dimethylcarbamothioyl)-4-[2-(2-hydroxyethoxy)ethoxy]-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide?

The canonical SMILES for (2S,4R)-2-(dimethylcarbamothioyl)-4-[2-(2-hydroxyethoxy)ethoxy]-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide is Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1C[C@H](OCCOCCO)C[C@H]1C(=S)N(C)C.

What is the InChIKey of (2S,4R)-2-(dimethylcarbamothioyl)-4-[2-(2-hydroxyethoxy)ethoxy]-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide?

The InChIKey is NDLOVUMSSYQBLP-NAKRPHOHSA-N. The full InChI is InChI=1S/C32H41N7O5S/c1-21-15-22(30(41)38-19-24-18-34-37(4)29(24)35-26-7-5-6-8-27(26)38)9-10-23(21)17-33-32(42)39-20-25(44-14-13-43-12-11-40)16-28(39)31(45)36(2)3/h5-10,15,18,25,28,35,40H,11-14,16-17,19-20H2,1-4H3,(H,33,42)/t25-,28+/m1/s1.

What are the key properties of (2S,4R)-2-(dimethylcarbamothioyl)-4-[2-(2-hydroxyethoxy)ethoxy]-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide?

(2S,4R)-2-(dimethylcarbamothioyl)-4-[2-(2-hydroxyethoxy)ethoxy]-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide has a molecular weight of 635.79 g/mol, XLogP of 3.20, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-2-(dimethylcarbamothioyl)-4-[2-(2-hydroxyethoxy)ethoxy]-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 171649362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).