[(1R)-1-[3-(benzenesulfonamido)phenyl]-2-[[4-[5-(cyanocarbamoyl)indol-1-yl]-2-methylbutan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate

C31H30F3N5O5S — CID 174550155

About [(1R)-1-[3-(benzenesulfonamido)phenyl]-2-[[4-[5-(cyanocarbamoyl)indol-1-yl]-2-methylbutan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate

[(1R)-1-[3-(benzenesulfonamido)phenyl]-2-[[4-[5-(cyanocarbamoyl)indol-1-yl]-2-methylbutan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate (PubChem CID 174550155) has the molecular formula C31H30F3N5O5S and a molecular weight of 641.67 g/mol. Its IUPAC name is [(1R)-1-[3-(benzenesulfonamido)phenyl]-2-[[4-[5-(cyanocarbamoyl)indol-1-yl]-2-methylbutan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1R)-1-[3-(benzenesulfonamido)phenyl]-2-[[4-[5-(cyanocarbamoyl)indol-1-yl]-2-methylbutan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate
• PubChem CID: 174550155
• Molecular Formula: C31H30F3N5O5S
• Molecular Weight: 641.67 g/mol
• Exact Mass: 641.19
• IUPAC Name: [(1R)-1-[3-(benzenesulfonamido)phenyl]-2-[[4-[5-(cyanocarbamoyl)indol-1-yl]-2-methylbutan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate
• SMILES: CC(C)(CCn1ccc2cc(C(=O)NC#N)ccc21)NC[C@H](OC(=O)C(F)(F)F)c1cccc(NS(=O)(=O)c2ccccc2)c1
• InChI: InChI=1S/C31H30F3N5O5S/c1-30(2,14-16-39-15-13-21-17-23(11-12-26(21)39)28(40)36-20-35)37-19-27(44-29(41)31(32,33)34)22-7-6-8-24(18-22)38-45(42,43)25-9-4-3-5-10-25/h3-13,15,17-18,27,37-38H,14,16,19H2,1-2H3,(H,36,40)/t27-/m0/s1
• InChIKey: MZZQUJPQZVWQOP-MHZLTWQESA-N
• XLogP: 5.26
• TPSA: 142.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.67
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[3-(benzenesulfonamido)phenyl]-2-[[4-[5-(cyanocarbamoyl)indol-1-yl]-2-methylbutan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [(1R)-1-[3-(benzenesulfonamido)phenyl]-2-[[4-[5-(cyanocarbamoyl)indol-1-yl]-2-methylbutan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate (CID 174550155) is [(1R)-1-[3-(benzenesulfonamido)phenyl]-2-[[4-[5-(cyanocarbamoyl)indol-1-yl]-2-methylbutan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(1R)-1-[3-(benzenesulfonamido)phenyl]-2-[[4-[5-(cyanocarbamoyl)indol-1-yl]-2-methylbutan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(1R)-1-[3-(benzenesulfonamido)phenyl]-2-[[4-[5-(cyanocarbamoyl)indol-1-yl]-2-methylbutan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate is CC(C)(CCn1ccc2cc(C(=O)NC#N)ccc21)NC[C@H](OC(=O)C(F)(F)F)c1cccc(NS(=O)(=O)c2ccccc2)c1.

What is the InChIKey of [(1R)-1-[3-(benzenesulfonamido)phenyl]-2-[[4-[5-(cyanocarbamoyl)indol-1-yl]-2-methylbutan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate?

The InChIKey is MZZQUJPQZVWQOP-MHZLTWQESA-N. The full InChI is InChI=1S/C31H30F3N5O5S/c1-30(2,14-16-39-15-13-21-17-23(11-12-26(21)39)28(40)36-20-35)37-19-27(44-29(41)31(32,33)34)22-7-6-8-24(18-22)38-45(42,43)25-9-4-3-5-10-25/h3-13,15,17-18,27,37-38H,14,16,19H2,1-2H3,(H,36,40)/t27-/m0/s1.

What are the key properties of [(1R)-1-[3-(benzenesulfonamido)phenyl]-2-[[4-[5-(cyanocarbamoyl)indol-1-yl]-2-methylbutan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate?

[(1R)-1-[3-(benzenesulfonamido)phenyl]-2-[[4-[5-(cyanocarbamoyl)indol-1-yl]-2-methylbutan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate has a molecular weight of 641.67 g/mol, XLogP of 5.26, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[3-(benzenesulfonamido)phenyl]-2-[[4-[5-(cyanocarbamoyl)indol-1-yl]-2-methylbutan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 174550155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).