(7S)-N-hydroxy-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

C34H36F3N5O6 — CID 171922959

About (7S)-N-hydroxy-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-hydroxy-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 171922959) has the molecular formula C34H36F3N5O6 and a molecular weight of 667.69 g/mol. Its IUPAC name is (7S)-N-hydroxy-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-hydroxy-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: 171922959
• Molecular Formula: C34H36F3N5O6
• Molecular Weight: 667.69 g/mol
• Exact Mass: 667.26
• IUPAC Name: (7S)-N-hydroxy-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)NO)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H35N5O4.C2HF3O2/c1-20-25(26-17-24(41-2)14-15-27(26)34-20)18-31(39)35-28(10-4-3-5-11-30(38)37-40)32-33-19-29(36-32)23-13-12-21-8-6-7-9-22(21)16-23;3-2(4,5)1(6)7/h6-9,12-17,19,28,34,40H,3-5,10-11,18H2,1-2H3,(H,33,36)(H,35,39)(H,37,38);(H,6,7)/t28-;/m0./s1
• InChIKey: SPGWRBOERYAZSV-JCOPYZAKSA-N
• XLogP: 6.52
• TPSA: 169.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	667.69
LogP ≤ 5	6.52
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': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-N-hydroxy-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-hydroxy-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 171922959) is (7S)-N-hydroxy-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-hydroxy-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-hydroxy-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)NO)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1.O=C(O)C(F)(F)F.

What is the InChIKey of (7S)-N-hydroxy-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 SPGWRBOERYAZSV-JCOPYZAKSA-N. The full InChI is InChI=1S/C32H35N5O4.C2HF3O2/c1-20-25(26-17-24(41-2)14-15-27(26)34-20)18-31(39)35-28(10-4-3-5-11-30(38)37-40)32-33-19-29(36-32)23-13-12-21-8-6-7-9-22(21)16-23;3-2(4,5)1(6)7/h6-9,12-17,19,28,34,40H,3-5,10-11,18H2,1-2H3,(H,33,36)(H,35,39)(H,37,38);(H,6,7)/t28-;/m0./s1.

What are the key properties of (7S)-N-hydroxy-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-hydroxy-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 667.69 g/mol, XLogP of 6.52, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-hydroxy-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 171922959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).