2-[6-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-6-oxohexyl]guanidine;tris(2,2,2-trifluoroacetic acid)

C41H48Cl2F9N7O11S — CID 10441193

About 2-[6-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-6-oxohexyl]guanidine;tris(2,2,2-trifluoroacetic acid)

2-[6-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-6-oxohexyl]guanidine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 10441193) has the molecular formula C41H48Cl2F9N7O11S and a molecular weight of 1088.83 g/mol. Its IUPAC name is 2-[6-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-6-oxohexyl]guanidine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[6-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-6-oxohexyl]guanidine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 10441193
• Molecular Formula: C41H48Cl2F9N7O11S
• Molecular Weight: 1088.83 g/mol
• Exact Mass: 1087.24
• IUPAC Name: 2-[6-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-6-oxohexyl]guanidine;tris(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCCCCN=C(N)N)CC5)CCCC4)c3Cl)c2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C35H45Cl2N7O5S.3C2HF3O2/c1-23-21-24(2)41-32-25(23)9-8-10-28(32)49-22-26-27(36)12-13-29(31(26)37)50(47,48)42-35(14-5-6-15-35)33(46)44-19-17-43(18-20-44)30(45)11-4-3-7-16-40-34(38)39;3*3-2(4,5)1(6)7/h8-10,12-13,21,42H,3-7,11,14-20,22H2,1-2H3,(H4,38,39,40);3*(H,6,7)
• InChIKey: NVCXEFWSRCYHDX-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 285.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.83
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-6-oxohexyl]guanidine;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[6-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-6-oxohexyl]guanidine;tris(2,2,2-trifluoroacetic acid) (CID 10441193) is 2-[6-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-6-oxohexyl]guanidine;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[6-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-6-oxohexyl]guanidine;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[6-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-6-oxohexyl]guanidine;tris(2,2,2-trifluoroacetic acid) is Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCCCCN=C(N)N)CC5)CCCC4)c3Cl)c2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[6-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-6-oxohexyl]guanidine;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is NVCXEFWSRCYHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45Cl2N7O5S.3C2HF3O2/c1-23-21-24(2)41-32-25(23)9-8-10-28(32)49-22-26-27(36)12-13-29(31(26)37)50(47,48)42-35(14-5-6-15-35)33(46)44-19-17-43(18-20-44)30(45)11-4-3-7-16-40-34(38)39;3*3-2(4,5)1(6)7/h8-10,12-13,21,42H,3-7,11,14-20,22H2,1-2H3,(H4,38,39,40);3*(H,6,7).

What are the key properties of 2-[6-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-6-oxohexyl]guanidine;tris(2,2,2-trifluoroacetic acid)?

2-[6-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-6-oxohexyl]guanidine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 1088.83 g/mol, XLogP of 6.73, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-6-oxohexyl]guanidine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 10441193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).