3-[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C39H73N5O13 — CID 170919522

About 3-[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 170919522) has the molecular formula C39H73N5O13 and a molecular weight of 820.03 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 170919522
• Molecular Formula: C39H73N5O13
• Molecular Weight: 820.03 g/mol
• Exact Mass: 819.52
• IUPAC Name: 3-[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• SMILES: CC(C)(C)OC(=O)CN1CCN(CC(=O)NCCOCCOCCOCCOCCC(=O)O)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C39H73N5O13/c1-37(2,3)55-34(48)29-42-14-12-41(28-32(45)40-11-21-52-23-25-54-27-26-53-24-22-51-20-10-33(46)47)13-15-43(30-35(49)56-38(4,5)6)17-19-44(18-16-42)31-36(50)57-39(7,8)9/h10-31H2,1-9H3,(H,40,45)(H,46,47)
• InChIKey: DVLNWRVWROYTNV-UHFFFAOYSA-N
• XLogP: 0.89
• TPSA: 195.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.03
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 170919522) is 3-[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is CC(C)(C)OC(=O)CN1CCN(CC(=O)NCCOCCOCCOCCOCCC(=O)O)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1.

What is the InChIKey of 3-[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is DVLNWRVWROYTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H73N5O13/c1-37(2,3)55-34(48)29-42-14-12-41(28-32(45)40-11-21-52-23-25-54-27-26-53-24-22-51-20-10-33(46)47)13-15-43(30-35(49)56-38(4,5)6)17-19-44(18-16-42)31-36(50)57-39(7,8)9/h10-31H2,1-9H3,(H,40,45)(H,46,47).

What are the key properties of 3-[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 820.03 g/mol, XLogP of 0.89, 23 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 170919522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).