(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-N-(1,3-thiazol-2-yl)heptanamide;2,2,2-trifluoroacetate

C37H37F3N6O5S — CID 87331769

About (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-N-(1,3-thiazol-2-yl)heptanamide;2,2,2-trifluoroacetate

(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-N-(1,3-thiazol-2-yl)heptanamide;2,2,2-trifluoroacetate (PubChem CID 87331769) has the molecular formula C37H37F3N6O5S and a molecular weight of 734.80 g/mol. Its IUPAC name is (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-N-(1,3-thiazol-2-yl)heptanamide;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-N-(1,3-thiazol-2-yl)heptanamide;2,2,2-trifluoroacetate
• PubChem CID: 87331769
• Molecular Formula: C37H37F3N6O5S
• Molecular Weight: 734.80 g/mol
• Exact Mass: 734.25
• IUPAC Name: (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-N-(1,3-thiazol-2-yl)heptanamide;2,2,2-trifluoroacetate
• SMILES: COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)Nc3nccs3)c3[nH]c(-c4ccc5ccccc5c4)c[nH+]3)c2c1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C35H36N6O3S.C2HF3O2/c1-22-27(28-19-26(44-2)14-15-29(28)38-22)20-33(43)39-30(10-4-3-5-11-32(42)41-35-36-16-17-45-35)34-37-21-31(40-34)25-13-12-23-8-6-7-9-24(23)18-25;3-2(4,5)1(6)7/h6-9,12-19,21,30,38H,3-5,10-11,20H2,1-2H3,(H,37,40)(H,39,43)(H,36,41,42);(H,6,7)/t30-;/m0./s1
• InChIKey: SEVHQHWTSZNQRX-CZCBIWLKSA-N
• XLogP: 6.19
• TPSA: 166.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.80
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-N-(1,3-thiazol-2-yl)heptanamide;2,2,2-trifluoroacetate?

The IUPAC name of (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-N-(1,3-thiazol-2-yl)heptanamide;2,2,2-trifluoroacetate (CID 87331769) is (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-N-(1,3-thiazol-2-yl)heptanamide;2,2,2-trifluoroacetate.

What is the SMILES notation for (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-N-(1,3-thiazol-2-yl)heptanamide;2,2,2-trifluoroacetate?

The canonical SMILES for (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-N-(1,3-thiazol-2-yl)heptanamide;2,2,2-trifluoroacetate is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)Nc3nccs3)c3[nH]c(-c4ccc5ccccc5c4)c[nH+]3)c2c1.O=C([O-])C(F)(F)F.

What is the InChIKey of (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-N-(1,3-thiazol-2-yl)heptanamide;2,2,2-trifluoroacetate?

The InChIKey is SEVHQHWTSZNQRX-CZCBIWLKSA-N. The full InChI is InChI=1S/C35H36N6O3S.C2HF3O2/c1-22-27(28-19-26(44-2)14-15-29(28)38-22)20-33(43)39-30(10-4-3-5-11-32(42)41-35-36-16-17-45-35)34-37-21-31(40-34)25-13-12-23-8-6-7-9-24(23)18-25;3-2(4,5)1(6)7/h6-9,12-19,21,30,38H,3-5,10-11,20H2,1-2H3,(H,37,40)(H,39,43)(H,36,41,42);(H,6,7)/t30-;/m0./s1.

What are the key properties of (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-N-(1,3-thiazol-2-yl)heptanamide;2,2,2-trifluoroacetate?

(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-N-(1,3-thiazol-2-yl)heptanamide;2,2,2-trifluoroacetate has a molecular weight of 734.80 g/mol, XLogP of 6.19, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-N-(1,3-thiazol-2-yl)heptanamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87331769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).