[[amino-[4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazin-1-yl]sulfonylphenyl]methylidene]amino] acetate

C36H38Cl2N6O8S2 — CID 57214046

About [[amino-[4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazin-1-yl]sulfonylphenyl]methylidene]amino] acetate

[[amino-[4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazin-1-yl]sulfonylphenyl]methylidene]amino] acetate (PubChem CID 57214046) has the molecular formula C36H38Cl2N6O8S2 and a molecular weight of 817.77 g/mol. Its IUPAC name is [[amino-[4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazin-1-yl]sulfonylphenyl]methylidene]amino] acetate.

Molecular Properties

• Compound Name: [[amino-[4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazin-1-yl]sulfonylphenyl]methylidene]amino] acetate
• PubChem CID: 57214046
• Molecular Formula: C36H38Cl2N6O8S2
• Molecular Weight: 817.77 g/mol
• Exact Mass: 816.16
• IUPAC Name: [[amino-[4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazin-1-yl]sulfonylphenyl]methylidene]amino] acetate
• SMILES: CC(=O)ON=C(N)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)c(COc4cccc5c(C)cc(C)nc45)c3Cl)CC2)cc1
• InChI: InChI=1S/C36H38Cl2N6O8S2/c1-22-20-23(2)40-34-27(22)6-4-8-31(34)51-21-28-29(37)13-14-32(33(28)38)54(49,50)44-15-5-7-30(44)36(46)42-16-18-43(19-17-42)53(47,48)26-11-9-25(10-12-26)35(39)41-52-24(3)45/h4,6,8-14,20,30H,5,7,15-19,21H2,1-3H3,(H2,39,41)
• InChIKey: YINSYVMFPYYLFI-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 181.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	817.77
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[amino-[4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazin-1-yl]sulfonylphenyl]methylidene]amino] acetate?

The IUPAC name of [[amino-[4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazin-1-yl]sulfonylphenyl]methylidene]amino] acetate (CID 57214046) is [[amino-[4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazin-1-yl]sulfonylphenyl]methylidene]amino] acetate.

What is the SMILES notation for [[amino-[4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazin-1-yl]sulfonylphenyl]methylidene]amino] acetate?

The canonical SMILES for [[amino-[4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazin-1-yl]sulfonylphenyl]methylidene]amino] acetate is CC(=O)ON=C(N)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)c(COc4cccc5c(C)cc(C)nc45)c3Cl)CC2)cc1.

What is the InChIKey of [[amino-[4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazin-1-yl]sulfonylphenyl]methylidene]amino] acetate?

The InChIKey is YINSYVMFPYYLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38Cl2N6O8S2/c1-22-20-23(2)40-34-27(22)6-4-8-31(34)51-21-28-29(37)13-14-32(33(28)38)54(49,50)44-15-5-7-30(44)36(46)42-16-18-43(19-17-42)53(47,48)26-11-9-25(10-12-26)35(39)41-52-24(3)45/h4,6,8-14,20,30H,5,7,15-19,21H2,1-3H3,(H2,39,41).

What are the key properties of [[amino-[4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazin-1-yl]sulfonylphenyl]methylidene]amino] acetate?

[[amino-[4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazin-1-yl]sulfonylphenyl]methylidene]amino] acetate has a molecular weight of 817.77 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[amino-[4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazin-1-yl]sulfonylphenyl]methylidene]amino] acetate is sourced from PubChem (CID 57214046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).