2-[(5R)-5-amino-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)

C41H49Cl2F9N8O11S — CID 10328819

About 2-[(5R)-5-amino-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-[(5R)-5-amino-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 10328819) has the molecular formula C41H49Cl2F9N8O11S and a molecular weight of 1103.84 g/mol. Its IUPAC name is 2-[(5R)-5-amino-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-[(5R)-5-amino-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: 10328819
• Molecular Formula: C41H49Cl2F9N8O11S
• Molecular Weight: 1103.84 g/mol
• Exact Mass: 1102.25
• IUPAC Name: 2-[(5R)-5-amino-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)[C@H](N)CCCCN=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/C35H46Cl2N8O5S.3C2HF3O2/c1-22-20-23(2)42-31-24(22)8-7-10-28(31)50-21-25-26(36)11-12-29(30(25)37)51(48,49)43-35(13-4-5-14-35)33(47)45-18-16-44(17-19-45)32(46)27(38)9-3-6-15-41-34(39)40;3*3-2(4,5)1(6)7/h7-8,10-12,20,27,43H,3-6,9,13-19,21,38H2,1-2H3,(H4,39,40,41);3*(H,6,7)/t27-;;;/m1.../s1
• InChIKey: AMTDEDZRFAECRM-YGEMNEKTSA-N
• XLogP: 5.67
• TPSA: 311.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1103.84
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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-[(5R)-5-amino-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-[(5R)-5-amino-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 10328819) is 2-[(5R)-5-amino-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-[(5R)-5-amino-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-[(5R)-5-amino-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)[C@H](N)CCCCN=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-[(5R)-5-amino-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 AMTDEDZRFAECRM-YGEMNEKTSA-N. The full InChI is InChI=1S/C35H46Cl2N8O5S.3C2HF3O2/c1-22-20-23(2)42-31-24(22)8-7-10-28(31)50-21-25-26(36)11-12-29(30(25)37)51(48,49)43-35(13-4-5-14-35)33(47)45-18-16-44(17-19-45)32(46)27(38)9-3-6-15-41-34(39)40;3*3-2(4,5)1(6)7/h7-8,10-12,20,27,43H,3-6,9,13-19,21,38H2,1-2H3,(H4,39,40,41);3*(H,6,7)/t27-;;;/m1.../s1.

What are the key properties of 2-[(5R)-5-amino-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-[(5R)-5-amino-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 1103.84 g/mol, XLogP of 5.67, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R)-5-amino-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 10328819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).