benzyl (2S)-2-[[4-[3-[(5-methylpyrazin-2-yl)methyl]-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C38H39N7O5S — CID 58806390

About benzyl (2S)-2-[[4-[3-[(5-methylpyrazin-2-yl)methyl]-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[4-[3-[(5-methylpyrazin-2-yl)methyl]-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 58806390) has the molecular formula C38H39N7O5S and a molecular weight of 705.84 g/mol. Its IUPAC name is benzyl (2S)-2-[[4-[3-[(5-methylpyrazin-2-yl)methyl]-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[4-[3-[(5-methylpyrazin-2-yl)methyl]-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 58806390
• Molecular Formula: C38H39N7O5S
• Molecular Weight: 705.84 g/mol
• Exact Mass: 705.27
• IUPAC Name: benzyl (2S)-2-[[4-[3-[(5-methylpyrazin-2-yl)methyl]-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: Cc1cnc(CN2C(=O)C(c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OCc4ccccc4)cc3)S/C2=N\c2ccc(N3CCOCC3)cc2)cn1
• InChI: InChI=1S/C38H39N7O5S/c1-26-22-40-31(23-39-26)24-45-36(47)34(51-37(45)42-30-13-15-32(16-14-30)43-18-20-49-21-19-43)28-9-11-29(12-10-28)41-35(46)33-8-5-17-44(33)38(48)50-25-27-6-3-2-4-7-27/h2-4,6-7,9-16,22-23,33-34H,5,8,17-21,24-25H2,1H3,(H,41,46)/b42-37-/t33-,34?/m0/s1
• InChIKey: VBYIVKVOIJFFHJ-DINPBXILSA-N
• XLogP: 5.87
• TPSA: 129.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.84
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[4-[3-[(5-methylpyrazin-2-yl)methyl]-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl (2S)-2-[[4-[3-[(5-methylpyrazin-2-yl)methyl]-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 58806390) is benzyl (2S)-2-[[4-[3-[(5-methylpyrazin-2-yl)methyl]-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl (2S)-2-[[4-[3-[(5-methylpyrazin-2-yl)methyl]-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl (2S)-2-[[4-[3-[(5-methylpyrazin-2-yl)methyl]-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is Cc1cnc(CN2C(=O)C(c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OCc4ccccc4)cc3)S/C2=N\c2ccc(N3CCOCC3)cc2)cn1.

What is the InChIKey of benzyl (2S)-2-[[4-[3-[(5-methylpyrazin-2-yl)methyl]-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is VBYIVKVOIJFFHJ-DINPBXILSA-N. The full InChI is InChI=1S/C38H39N7O5S/c1-26-22-40-31(23-39-26)24-45-36(47)34(51-37(45)42-30-13-15-32(16-14-30)43-18-20-49-21-19-43)28-9-11-29(12-10-28)41-35(46)33-8-5-17-44(33)38(48)50-25-27-6-3-2-4-7-27/h2-4,6-7,9-16,22-23,33-34H,5,8,17-21,24-25H2,1H3,(H,41,46)/b42-37-/t33-,34?/m0/s1.

What are the key properties of benzyl (2S)-2-[[4-[3-[(5-methylpyrazin-2-yl)methyl]-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

benzyl (2S)-2-[[4-[3-[(5-methylpyrazin-2-yl)methyl]-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 705.84 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[4-[3-[(5-methylpyrazin-2-yl)methyl]-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58806390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).