S-phenyl 2-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-1-yl]ethanethioate

C32H38N8O5S — CID 101415862

About S-phenyl 2-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-1-yl]ethanethioate

S-phenyl 2-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-1-yl]ethanethioate (PubChem CID 101415862) has the molecular formula C32H38N8O5S and a molecular weight of 646.77 g/mol. Its IUPAC name is S-phenyl 2-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-1-yl]ethanethioate.

Molecular Properties

• Compound Name: S-phenyl 2-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-1-yl]ethanethioate
• PubChem CID: 101415862
• Molecular Formula: C32H38N8O5S
• Molecular Weight: 646.77 g/mol
• Exact Mass: 646.27
• IUPAC Name: S-phenyl 2-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-1-yl]ethanethioate
• SMILES: CC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCCN(C)C)n(C)c3)n(CC(=O)Sc3ccccc3)c2)n(C)c1
• InChI: InChI=1S/C32H38N8O5S/c1-21(41)34-22-14-27(39(5)17-22)31(44)36-24-16-28(40(19-24)20-29(42)46-25-10-7-6-8-11-25)32(45)35-23-15-26(38(4)18-23)30(43)33-12-9-13-37(2)3/h6-8,10-11,14-19H,9,12-13,20H2,1-5H3,(H,33,43)(H,34,41)(H,35,45)(H,36,44)
• InChIKey: PPAMWEUBEGZSTF-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 151.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.77
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-phenyl 2-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-1-yl]ethanethioate?

The IUPAC name of S-phenyl 2-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-1-yl]ethanethioate (CID 101415862) is S-phenyl 2-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-1-yl]ethanethioate.

What is the SMILES notation for S-phenyl 2-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-1-yl]ethanethioate?

The canonical SMILES for S-phenyl 2-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-1-yl]ethanethioate is CC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCCN(C)C)n(C)c3)n(CC(=O)Sc3ccccc3)c2)n(C)c1.

What is the InChIKey of S-phenyl 2-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-1-yl]ethanethioate?

The InChIKey is PPAMWEUBEGZSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O5S/c1-21(41)34-22-14-27(39(5)17-22)31(44)36-24-16-28(40(19-24)20-29(42)46-25-10-7-6-8-11-25)32(45)35-23-15-26(38(4)18-23)30(43)33-12-9-13-37(2)3/h6-8,10-11,14-19H,9,12-13,20H2,1-5H3,(H,33,43)(H,34,41)(H,35,45)(H,36,44).

What are the key properties of S-phenyl 2-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-1-yl]ethanethioate?

S-phenyl 2-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-1-yl]ethanethioate has a molecular weight of 646.77 g/mol, XLogP of 3.63, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for S-phenyl 2-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-1-yl]ethanethioate is sourced from PubChem (CID 101415862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).