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

C40H41F3N6O5 — CID 171930200

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

(7S)-N-(2-aminophenyl)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide;2,2,2-trifluoroacetic acid (PubChem CID 171930200) has the molecular formula C40H41F3N6O5 and a molecular weight of 742.80 g/mol. Its IUPAC name is (7S)-N-(2-aminophenyl)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (7S)-N-(2-aminophenyl)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 171930200
• Molecular Formula: C40H41F3N6O5
• Molecular Weight: 742.80 g/mol
• Exact Mass: 742.31
• IUPAC Name: (7S)-N-(2-aminophenyl)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)Nc3ccccc3N)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C38H40N6O3.C2HF3O2/c1-24-29(30-21-28(47-2)18-19-32(30)41-24)22-37(46)43-34(14-4-3-5-15-36(45)42-33-13-9-8-12-31(33)39)38-40-23-35(44-38)27-17-16-25-10-6-7-11-26(25)20-27;3-2(4,5)1(6)7/h6-13,16-21,23,34,41H,3-5,14-15,22,39H2,1-2H3,(H,40,44)(H,42,45)(H,43,46);(H,6,7)/t34-;/m0./s1
• InChIKey: BTZFZZNCYONPCS-GXUZKUJRSA-N
• XLogP: 8.23
• TPSA: 175.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.80
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	6
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'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(2-aminophenyl)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (7S)-N-(2-aminophenyl)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide;2,2,2-trifluoroacetic acid (CID 171930200) is (7S)-N-(2-aminophenyl)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (7S)-N-(2-aminophenyl)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide;2,2,2-trifluoroacetic acid is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)Nc3ccccc3N)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1.O=C(O)C(F)(F)F.

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

The InChIKey is BTZFZZNCYONPCS-GXUZKUJRSA-N. The full InChI is InChI=1S/C38H40N6O3.C2HF3O2/c1-24-29(30-21-28(47-2)18-19-32(30)41-24)22-37(46)43-34(14-4-3-5-15-36(45)42-33-13-9-8-12-31(33)39)38-40-23-35(44-38)27-17-16-25-10-6-7-11-26(25)20-27;3-2(4,5)1(6)7/h6-13,16-21,23,34,41H,3-5,14-15,22,39H2,1-2H3,(H,40,44)(H,42,45)(H,43,46);(H,6,7)/t34-;/m0./s1.

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

(7S)-N-(2-aminophenyl)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide;2,2,2-trifluoroacetic acid has a molecular weight of 742.80 g/mol, XLogP of 8.23, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-(2-aminophenyl)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171930200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).