1-(2-methylsulfanylacetyl)-N-[4-[(E)-2-[4-[[1-(pyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

C33H35N5O4S — CID 15980722

About 1-(2-methylsulfanylacetyl)-N-[4-[(E)-2-[4-[[1-(pyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

1-(2-methylsulfanylacetyl)-N-[4-[(E)-2-[4-[[1-(pyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 15980722) has the molecular formula C33H35N5O4S and a molecular weight of 597.74 g/mol. Its IUPAC name is 1-(2-methylsulfanylacetyl)-N-[4-[(E)-2-[4-[[1-(pyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(2-methylsulfanylacetyl)-N-[4-[(E)-2-[4-[[1-(pyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 15980722
• Molecular Formula: C33H35N5O4S
• Molecular Weight: 597.74 g/mol
• Exact Mass: 597.24
• IUPAC Name: 1-(2-methylsulfanylacetyl)-N-[4-[(E)-2-[4-[[1-(pyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
• SMILES: CSCC(=O)N1CCCC1C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)C3CCCN3C(=O)c3ccccn3)cc2)cc1
• InChI: InChI=1S/C33H35N5O4S/c1-43-22-30(39)37-20-4-7-28(37)31(40)35-25-15-11-23(12-16-25)9-10-24-13-17-26(18-14-24)36-32(41)29-8-5-21-38(29)33(42)27-6-2-3-19-34-27/h2-3,6,9-19,28-29H,4-5,7-8,20-22H2,1H3,(H,35,40)(H,36,41)/b10-9+
• InChIKey: ANSJZBYIIOZSJP-MDZDMXLPSA-N
• XLogP: 4.79
• TPSA: 111.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.74
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylacetyl)-N-[4-[(E)-2-[4-[[1-(pyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-(2-methylsulfanylacetyl)-N-[4-[(E)-2-[4-[[1-(pyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 15980722) is 1-(2-methylsulfanylacetyl)-N-[4-[(E)-2-[4-[[1-(pyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(2-methylsulfanylacetyl)-N-[4-[(E)-2-[4-[[1-(pyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(2-methylsulfanylacetyl)-N-[4-[(E)-2-[4-[[1-(pyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is CSCC(=O)N1CCCC1C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)C3CCCN3C(=O)c3ccccn3)cc2)cc1.

What is the InChIKey of 1-(2-methylsulfanylacetyl)-N-[4-[(E)-2-[4-[[1-(pyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is ANSJZBYIIOZSJP-MDZDMXLPSA-N. The full InChI is InChI=1S/C33H35N5O4S/c1-43-22-30(39)37-20-4-7-28(37)31(40)35-25-15-11-23(12-16-25)9-10-24-13-17-26(18-14-24)36-32(41)29-8-5-21-38(29)33(42)27-6-2-3-19-34-27/h2-3,6,9-19,28-29H,4-5,7-8,20-22H2,1H3,(H,35,40)(H,36,41)/b10-9+.

What are the key properties of 1-(2-methylsulfanylacetyl)-N-[4-[(E)-2-[4-[[1-(pyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

1-(2-methylsulfanylacetyl)-N-[4-[(E)-2-[4-[[1-(pyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 597.74 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methylsulfanylacetyl)-N-[4-[(E)-2-[4-[[1-(pyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 15980722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).