N-[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate

C37H36F3N5O5S — CID 68932180

About N-[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate

N-[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate (PubChem CID 68932180) has the molecular formula C37H36F3N5O5S and a molecular weight of 719.79 g/mol. Its IUPAC name is N-[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: N-[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate
• PubChem CID: 68932180
• Molecular Formula: C37H36F3N5O5S
• Molecular Weight: 719.79 g/mol
• Exact Mass: 719.24
• IUPAC Name: N-[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate
• SMILES: COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCNC(=O)c3cccs3)c3[nH]c(-c4ccc5ccccc5c4)c[nH+]3)c2c1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C35H35N5O3S.C2HF3O2/c1-22-27(28-19-26(43-2)14-15-29(28)38-22)20-33(41)39-30(10-5-6-16-36-35(42)32-11-7-17-44-32)34-37-21-31(40-34)25-13-12-23-8-3-4-9-24(23)18-25;3-2(4,5)1(6)7/h3-4,7-9,11-15,17-19,21,30,38H,5-6,10,16,20H2,1-2H3,(H,36,42)(H,37,40)(H,39,41);(H,6,7)/t30-;/m0./s1
• InChIKey: CBYJEXCLUGIKIR-CZCBIWLKSA-N
• XLogP: 5.81
• TPSA: 153.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.79
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate?

The IUPAC name of N-[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate (CID 68932180) is N-[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate.

What is the SMILES notation for N-[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate?

The canonical SMILES for N-[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCNC(=O)c3cccs3)c3[nH]c(-c4ccc5ccccc5c4)c[nH+]3)c2c1.O=C([O-])C(F)(F)F.

What is the InChIKey of N-[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate?

The InChIKey is CBYJEXCLUGIKIR-CZCBIWLKSA-N. The full InChI is InChI=1S/C35H35N5O3S.C2HF3O2/c1-22-27(28-19-26(43-2)14-15-29(28)38-22)20-33(41)39-30(10-5-6-16-36-35(42)32-11-7-17-44-32)34-37-21-31(40-34)25-13-12-23-8-3-4-9-24(23)18-25;3-2(4,5)1(6)7/h3-4,7-9,11-15,17-19,21,30,38H,5-6,10,16,20H2,1-2H3,(H,36,42)(H,37,40)(H,39,41);(H,6,7)/t30-;/m0./s1.

What are the key properties of N-[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate?

N-[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 719.79 g/mol, XLogP of 5.81, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 68932180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).