3-[[4-[(1-acetyl-2,3-dihydroindol-5-yl)-(naphthalen-2-yloxymethylcarbamoylamino)methyl]benzoyl]amino]propanoic acid

C33H32N4O6 — CID 22501995

About 3-[[4-[(1-acetyl-2,3-dihydroindol-5-yl)-(naphthalen-2-yloxymethylcarbamoylamino)methyl]benzoyl]amino]propanoic acid

3-[[4-[(1-acetyl-2,3-dihydroindol-5-yl)-(naphthalen-2-yloxymethylcarbamoylamino)methyl]benzoyl]amino]propanoic acid (PubChem CID 22501995) has the molecular formula C33H32N4O6 and a molecular weight of 580.64 g/mol. Its IUPAC name is 3-[[4-[(1-acetyl-2,3-dihydroindol-5-yl)-(naphthalen-2-yloxymethylcarbamoylamino)methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(1-acetyl-2,3-dihydroindol-5-yl)-(naphthalen-2-yloxymethylcarbamoylamino)methyl]benzoyl]amino]propanoic acid
• PubChem CID: 22501995
• Molecular Formula: C33H32N4O6
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.23
• IUPAC Name: 3-[[4-[(1-acetyl-2,3-dihydroindol-5-yl)-(naphthalen-2-yloxymethylcarbamoylamino)methyl]benzoyl]amino]propanoic acid
• SMILES: CC(=O)N1CCc2cc(C(NC(=O)NCOc3ccc4ccccc4c3)c3ccc(C(=O)NCCC(=O)O)cc3)ccc21
• InChI: InChI=1S/C33H32N4O6/c1-21(38)37-17-15-26-18-27(11-13-29(26)37)31(23-6-8-24(9-7-23)32(41)34-16-14-30(39)40)36-33(42)35-20-43-28-12-10-22-4-2-3-5-25(22)19-28/h2-13,18-19,31H,14-17,20H2,1H3,(H,34,41)(H,39,40)(H2,35,36,42)
• InChIKey: WSYOBVDCGIUXTO-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1-acetyl-2,3-dihydroindol-5-yl)-(naphthalen-2-yloxymethylcarbamoylamino)methyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[(1-acetyl-2,3-dihydroindol-5-yl)-(naphthalen-2-yloxymethylcarbamoylamino)methyl]benzoyl]amino]propanoic acid (CID 22501995) is 3-[[4-[(1-acetyl-2,3-dihydroindol-5-yl)-(naphthalen-2-yloxymethylcarbamoylamino)methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[(1-acetyl-2,3-dihydroindol-5-yl)-(naphthalen-2-yloxymethylcarbamoylamino)methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[(1-acetyl-2,3-dihydroindol-5-yl)-(naphthalen-2-yloxymethylcarbamoylamino)methyl]benzoyl]amino]propanoic acid is CC(=O)N1CCc2cc(C(NC(=O)NCOc3ccc4ccccc4c3)c3ccc(C(=O)NCCC(=O)O)cc3)ccc21.

What is the InChIKey of 3-[[4-[(1-acetyl-2,3-dihydroindol-5-yl)-(naphthalen-2-yloxymethylcarbamoylamino)methyl]benzoyl]amino]propanoic acid?

The InChIKey is WSYOBVDCGIUXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O6/c1-21(38)37-17-15-26-18-27(11-13-29(26)37)31(23-6-8-24(9-7-23)32(41)34-16-14-30(39)40)36-33(42)35-20-43-28-12-10-22-4-2-3-5-25(22)19-28/h2-13,18-19,31H,14-17,20H2,1H3,(H,34,41)(H,39,40)(H2,35,36,42).

What are the key properties of 3-[[4-[(1-acetyl-2,3-dihydroindol-5-yl)-(naphthalen-2-yloxymethylcarbamoylamino)methyl]benzoyl]amino]propanoic acid?

3-[[4-[(1-acetyl-2,3-dihydroindol-5-yl)-(naphthalen-2-yloxymethylcarbamoylamino)methyl]benzoyl]amino]propanoic acid has a molecular weight of 580.64 g/mol, XLogP of 4.38, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(1-acetyl-2,3-dihydroindol-5-yl)-(naphthalen-2-yloxymethylcarbamoylamino)methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22501995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).