2-[12-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]dodecanoylamino]ethyl-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

C43H58F9N5O9S2 — CID 155515778

About 2-[12-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]dodecanoylamino]ethyl-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

2-[12-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]dodecanoylamino]ethyl-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (PubChem CID 155515778) has the molecular formula C43H58F9N5O9S2 and a molecular weight of 1024.08 g/mol. Its IUPAC name is 2-[12-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]dodecanoylamino]ethyl-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[12-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]dodecanoylamino]ethyl-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
• PubChem CID: 155515778
• Molecular Formula: C43H58F9N5O9S2
• Molecular Weight: 1024.08 g/mol
• Exact Mass: 1023.35
• IUPAC Name: 2-[12-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]dodecanoylamino]ethyl-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
• SMILES: C[N+](C)(C)CCNC(=O)CCCCCCCCCCCOc1ccc2nc(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/C39H56F3N5O5S2.2C2HF3O2/c1-47(2,3)19-18-44-36(48)13-11-9-7-5-4-6-8-10-12-20-52-30-14-15-34-35(26-30)53-38(45-34)39(16-21-54(50,51)22-17-39)46-37(49)25-29(43)23-28-24-32(41)33(42)27-31(28)40;2*3-2(4,5)1(6)7/h14-15,24,26-27,29H,4-13,16-23,25,43H2,1-3H3,(H-,44,46,48,49);2*(H,6,7)/t29-;;/m1../s1
• InChIKey: BBRHVAFDTGMIEB-SYXKTQFYSA-N
• XLogP: 6.23
• TPSA: 217.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.08
LogP ≤ 5	6.23
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-[12-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]dodecanoylamino]ethyl-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[12-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]dodecanoylamino]ethyl-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (CID 155515778) is 2-[12-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]dodecanoylamino]ethyl-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[12-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]dodecanoylamino]ethyl-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[12-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]dodecanoylamino]ethyl-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is C[N+](C)(C)CCNC(=O)CCCCCCCCCCCOc1ccc2nc(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-[12-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]dodecanoylamino]ethyl-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

The InChIKey is BBRHVAFDTGMIEB-SYXKTQFYSA-N. The full InChI is InChI=1S/C39H56F3N5O5S2.2C2HF3O2/c1-47(2,3)19-18-44-36(48)13-11-9-7-5-4-6-8-10-12-20-52-30-14-15-34-35(26-30)53-38(45-34)39(16-21-54(50,51)22-17-39)46-37(49)25-29(43)23-28-24-32(41)33(42)27-31(28)40;2*3-2(4,5)1(6)7/h14-15,24,26-27,29H,4-13,16-23,25,43H2,1-3H3,(H-,44,46,48,49);2*(H,6,7)/t29-;;/m1../s1.

What are the key properties of 2-[12-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]dodecanoylamino]ethyl-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

2-[12-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]dodecanoylamino]ethyl-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid has a molecular weight of 1024.08 g/mol, XLogP of 6.23, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[12-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]dodecanoylamino]ethyl-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155515778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).