2-[6-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]hexanoylamino]ethyl-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

C37H46F9N5O9S2 — CID 155516453

About 2-[6-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]hexanoylamino]ethyl-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

2-[6-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]hexanoylamino]ethyl-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (PubChem CID 155516453) has the molecular formula C37H46F9N5O9S2 and a molecular weight of 939.92 g/mol. Its IUPAC name is 2-[6-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]hexanoylamino]ethyl-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[6-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]hexanoylamino]ethyl-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
• PubChem CID: 155516453
• Molecular Formula: C37H46F9N5O9S2
• Molecular Weight: 939.92 g/mol
• Exact Mass: 939.26
• IUPAC Name: 2-[6-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]hexanoylamino]ethyl-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
• SMILES: C[N+](C)(C)CCNC(=O)CCCCCOc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CCS(=O)(=O)CC3)sc2c1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C33H44F3N5O5S2.2C2HF3O2/c1-41(2,3)13-12-38-30(42)7-5-4-6-14-46-24-8-9-28-29(20-24)47-32(39-28)33(10-15-48(44,45)16-11-33)40-31(43)19-23(37)17-22-18-26(35)27(36)21-25(22)34;2*3-2(4,5)1(6)7/h8-9,18,20-21,23H,4-7,10-17,19,37H2,1-3H3,(H-,38,40,42,43);2*(H,6,7)/t23-;;/m1../s1
• InChIKey: XOOYJGLKEIDUGG-MQWQBNKOSA-N
• XLogP: 3.89
• TPSA: 217.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.92
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]hexanoylamino]ethyl-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[6-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]hexanoylamino]ethyl-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (CID 155516453) is 2-[6-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]hexanoylamino]ethyl-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[6-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]hexanoylamino]ethyl-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[6-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]hexanoylamino]ethyl-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is C[N+](C)(C)CCNC(=O)CCCCCOc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CCS(=O)(=O)CC3)sc2c1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of 2-[6-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]hexanoylamino]ethyl-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

The InChIKey is XOOYJGLKEIDUGG-MQWQBNKOSA-N. The full InChI is InChI=1S/C33H44F3N5O5S2.2C2HF3O2/c1-41(2,3)13-12-38-30(42)7-5-4-6-14-46-24-8-9-28-29(20-24)47-32(39-28)33(10-15-48(44,45)16-11-33)40-31(43)19-23(37)17-22-18-26(35)27(36)21-25(22)34;2*3-2(4,5)1(6)7/h8-9,18,20-21,23H,4-7,10-17,19,37H2,1-3H3,(H-,38,40,42,43);2*(H,6,7)/t23-;;/m1../s1.

What are the key properties of 2-[6-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]hexanoylamino]ethyl-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

2-[6-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]hexanoylamino]ethyl-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid has a molecular weight of 939.92 g/mol, XLogP of 3.89, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]hexanoylamino]ethyl-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155516453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).