[N'-[4-[(2R,4R)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-oxobutanoyl]carbamimidoyl] sulfamoylmethanimidothioate

C22H28Cl2N6O6S2 — CID 171546129

About [N'-[4-[(2R,4R)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-oxobutanoyl]carbamimidoyl] sulfamoylmethanimidothioate

[N'-[4-[(2R,4R)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-oxobutanoyl]carbamimidoyl] sulfamoylmethanimidothioate (PubChem CID 171546129) has the molecular formula C22H28Cl2N6O6S2 and a molecular weight of 607.54 g/mol. Its IUPAC name is [N'-[4-[(2R,4R)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-oxobutanoyl]carbamimidoyl] sulfamoylmethanimidothioate.

Molecular Properties

• Compound Name: [N'-[4-[(2R,4R)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-oxobutanoyl]carbamimidoyl] sulfamoylmethanimidothioate
• PubChem CID: 171546129
• Molecular Formula: C22H28Cl2N6O6S2
• Molecular Weight: 607.54 g/mol
• Exact Mass: 606.09
• IUPAC Name: [N'-[4-[(2R,4R)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-oxobutanoyl]carbamimidoyl] sulfamoylmethanimidothioate
• SMILES: [H]/N=C(/S/C(N)=N/C(=O)CCC(=O)N1C[C@H](NC(=O)Cc2ccc(Cl)cc2Cl)C[C@@H]1C(=O)C(C)C)S(N)(=O)=O
• InChI: InChI=1S/C22H28Cl2N6O6S2/c1-11(2)20(34)16-9-14(28-18(32)7-12-3-4-13(23)8-15(12)24)10-30(16)19(33)6-5-17(31)29-21(25)37-22(26)38(27,35)36/h3-4,8,11,14,16,26H,5-7,9-10H2,1-2H3,(H,28,32)(H2,25,29,31)(H2,27,35,36)/b26-22-/t14-,16-/m1/s1
• InChIKey: OMZVHNVEMVRCKA-DIRMYUCVSA-N
• XLogP: 1.42
• TPSA: 205.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.54
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [N'-[4-[(2R,4R)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-oxobutanoyl]carbamimidoyl] sulfamoylmethanimidothioate?

The IUPAC name of [N'-[4-[(2R,4R)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-oxobutanoyl]carbamimidoyl] sulfamoylmethanimidothioate (CID 171546129) is [N'-[4-[(2R,4R)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-oxobutanoyl]carbamimidoyl] sulfamoylmethanimidothioate.

What is the SMILES notation for [N'-[4-[(2R,4R)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-oxobutanoyl]carbamimidoyl] sulfamoylmethanimidothioate?

The canonical SMILES for [N'-[4-[(2R,4R)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-oxobutanoyl]carbamimidoyl] sulfamoylmethanimidothioate is [H]/N=C(/S/C(N)=N/C(=O)CCC(=O)N1C[C@H](NC(=O)Cc2ccc(Cl)cc2Cl)C[C@@H]1C(=O)C(C)C)S(N)(=O)=O.

What is the InChIKey of [N'-[4-[(2R,4R)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-oxobutanoyl]carbamimidoyl] sulfamoylmethanimidothioate?

The InChIKey is OMZVHNVEMVRCKA-DIRMYUCVSA-N. The full InChI is InChI=1S/C22H28Cl2N6O6S2/c1-11(2)20(34)16-9-14(28-18(32)7-12-3-4-13(23)8-15(12)24)10-30(16)19(33)6-5-17(31)29-21(25)37-22(26)38(27,35)36/h3-4,8,11,14,16,26H,5-7,9-10H2,1-2H3,(H,28,32)(H2,25,29,31)(H2,27,35,36)/b26-22-/t14-,16-/m1/s1.

What are the key properties of [N'-[4-[(2R,4R)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-oxobutanoyl]carbamimidoyl] sulfamoylmethanimidothioate?

[N'-[4-[(2R,4R)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-oxobutanoyl]carbamimidoyl] sulfamoylmethanimidothioate has a molecular weight of 607.54 g/mol, XLogP of 1.42, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [N'-[4-[(2R,4R)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-oxobutanoyl]carbamimidoyl] sulfamoylmethanimidothioate is sourced from PubChem (CID 171546129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).