(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]heptanoic acid

C29H34N4O5 — CID 87331847

About (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]heptanoic acid

(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]heptanoic acid (PubChem CID 87331847) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]heptanoic acid.

Molecular Properties

• Compound Name: (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]heptanoic acid
• PubChem CID: 87331847
• Molecular Formula: C29H34N4O5
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.25
• IUPAC Name: (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]heptanoic acid
• SMILES: COc1cccc(-c2cnc([C@H](CCCCCC(=O)O)NC(=O)Cc3c(C)[nH]c4ccc(OC)cc34)[nH]2)c1
• InChI: InChI=1S/C29H34N4O5/c1-18-22(23-15-21(38-3)12-13-24(23)31-18)16-27(34)32-25(10-5-4-6-11-28(35)36)29-30-17-26(33-29)19-8-7-9-20(14-19)37-2/h7-9,12-15,17,25,31H,4-6,10-11,16H2,1-3H3,(H,30,33)(H,32,34)(H,35,36)/t25-/m0/s1
• InChIKey: FRBOSPOOVVCZKR-VWLOTQADSA-N
• XLogP: 5.32
• TPSA: 129.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-(3-methoxyphenyl)-1H-imidazol-2-yl]heptanoic acid?

The IUPAC name of (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]heptanoic acid (CID 87331847) is (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]heptanoic acid.

What is the SMILES notation for (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]heptanoic acid?

The canonical SMILES for (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]heptanoic acid is COc1cccc(-c2cnc([C@H](CCCCCC(=O)O)NC(=O)Cc3c(C)[nH]c4ccc(OC)cc34)[nH]2)c1.

What is the InChIKey of (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]heptanoic acid?

The InChIKey is FRBOSPOOVVCZKR-VWLOTQADSA-N. The full InChI is InChI=1S/C29H34N4O5/c1-18-22(23-15-21(38-3)12-13-24(23)31-18)16-27(34)32-25(10-5-4-6-11-28(35)36)29-30-17-26(33-29)19-8-7-9-20(14-19)37-2/h7-9,12-15,17,25,31H,4-6,10-11,16H2,1-3H3,(H,30,33)(H,32,34)(H,35,36)/t25-/m0/s1.

What are the key properties of (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]heptanoic acid?

(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]heptanoic acid has a molecular weight of 518.61 g/mol, XLogP of 5.32, 13 rotatable bonds, 4 hydrogen bond donors, and 5 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-(3-methoxyphenyl)-1H-imidazol-2-yl]heptanoic acid is sourced from PubChem (CID 87331847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).