1-benzoyl-4-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid

C36H34N4O6 — CID 18551091

About 1-benzoyl-4-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid

1-benzoyl-4-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 18551091) has the molecular formula C36H34N4O6 and a molecular weight of 618.69 g/mol. Its IUPAC name is 1-benzoyl-4-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-benzoyl-4-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 18551091
• Molecular Formula: C36H34N4O6
• Molecular Weight: 618.69 g/mol
• Exact Mass: 618.25
• IUPAC Name: 1-benzoyl-4-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid
• SMILES: COc1cc(CC(=O)Nc2ccc(C3CN(C(=O)c4ccccc4)CC3C(=O)O)cc2)ccc1NC(=O)N1CCc2ccccc21
• InChI: InChI=1S/C36H34N4O6/c1-46-32-19-23(11-16-30(32)38-36(45)40-18-17-25-7-5-6-10-31(25)40)20-33(41)37-27-14-12-24(13-15-27)28-21-39(22-29(28)35(43)44)34(42)26-8-3-2-4-9-26/h2-16,19,28-29H,17-18,20-22H2,1H3,(H,37,41)(H,38,45)(H,43,44)
• InChIKey: YMBDVTDSRHAJFK-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.69
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-4-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 1-benzoyl-4-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid (CID 18551091) is 1-benzoyl-4-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-benzoyl-4-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-benzoyl-4-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid is COc1cc(CC(=O)Nc2ccc(C3CN(C(=O)c4ccccc4)CC3C(=O)O)cc2)ccc1NC(=O)N1CCc2ccccc21.

What is the InChIKey of 1-benzoyl-4-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid?

The InChIKey is YMBDVTDSRHAJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O6/c1-46-32-19-23(11-16-30(32)38-36(45)40-18-17-25-7-5-6-10-31(25)40)20-33(41)37-27-14-12-24(13-15-27)28-21-39(22-29(28)35(43)44)34(42)26-8-3-2-4-9-26/h2-16,19,28-29H,17-18,20-22H2,1H3,(H,37,41)(H,38,45)(H,43,44).

What are the key properties of 1-benzoyl-4-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid?

1-benzoyl-4-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 618.69 g/mol, XLogP of 5.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzoyl-4-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 18551091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).