3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid

C29H44N4O6 — CID 18330187

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid (PubChem CID 18330187) has the molecular formula C29H44N4O6 and a molecular weight of 544.69 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 18330187
• Molecular Formula: C29H44N4O6
• Molecular Weight: 544.69 g/mol
• Exact Mass: 544.33
• IUPAC Name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid
• SMILES: O=C(O)CC(NC(=O)CNC(=O)C(CCC1CCNCC1)CCC1CCNCC1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C29H44N4O6/c34-27(33-24(18-28(35)36)23-5-6-25-26(17-23)39-16-15-38-25)19-32-29(37)22(3-1-20-7-11-30-12-8-20)4-2-21-9-13-31-14-10-21/h5-6,17,20-22,24,30-31H,1-4,7-16,18-19H2,(H,32,37)(H,33,34)(H,35,36)
• InChIKey: GUTNYEIFDLEIMB-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 138.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.69
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid (CID 18330187) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid.

What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid?

The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid is O=C(O)CC(NC(=O)CNC(=O)C(CCC1CCNCC1)CCC1CCNCC1)c1ccc2c(c1)OCCO2.

What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid?

The InChIKey is GUTNYEIFDLEIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N4O6/c34-27(33-24(18-28(35)36)23-5-6-25-26(17-23)39-16-15-38-25)19-32-29(37)22(3-1-20-7-11-30-12-8-20)4-2-21-9-13-31-14-10-21/h5-6,17,20-22,24,30-31H,1-4,7-16,18-19H2,(H,32,37)(H,33,34)(H,35,36).

What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid?

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 544.69 g/mol, XLogP of 2.38, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 18330187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).