3-[2-[2-[2-[bis[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]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid

C81H153N11O25 — CID 171507766

About 3-[2-[2-[2-[bis[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]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[bis[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]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 171507766) has the molecular formula C81H153N11O25 and a molecular weight of 1681.17 g/mol. Its IUPAC name is 3-[2-[2-[2-[bis[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]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[bis[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]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 171507766
• Molecular Formula: C81H153N11O25
• Molecular Weight: 1681.17 g/mol
• Exact Mass: 1680.10
• IUPAC Name: 3-[2-[2-[2-[bis[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]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
• SMILES: CC(C)(C)OC(=O)CN1CCN(CC(=O)NCCOCCOCCOCCN(CCOCCOCCOCCNC(=O)CN2CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC2)CCOCCOCCOCCC(=O)O)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C81H153N11O25/c1-76(2,3)112-70(97)61-87-26-22-85(23-27-88(62-71(98)113-77(4,5)6)31-35-91(34-30-87)65-74(101)116-80(13,14)15)59-67(93)82-20-42-104-48-54-110-57-51-107-45-39-84(38-44-106-50-56-109-53-47-103-41-19-69(95)96)40-46-108-52-58-111-55-49-105-43-21-83-68(94)60-86-24-28-89(63-72(99)114-78(7,8)9)32-36-92(66-75(102)117-81(16,17)18)37-33-90(29-25-86)64-73(100)115-79(10,11)12/h19-66H2,1-18H3,(H,82,93)(H,83,94)(H,95,96)
• InChIKey: PRVPNWJYDAUZQA-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 365.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 33
• Rotatable Bonds: 52
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1681.17
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	33

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-[bis[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]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[2-[bis[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]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (CID 171507766) is 3-[2-[2-[2-[bis[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]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[2-[bis[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]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[2-[bis[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]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is CC(C)(C)OC(=O)CN1CCN(CC(=O)NCCOCCOCCOCCN(CCOCCOCCOCCNC(=O)CN2CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC2)CCOCCOCCOCCC(=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-[bis[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]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is PRVPNWJYDAUZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H153N11O25/c1-76(2,3)112-70(97)61-87-26-22-85(23-27-88(62-71(98)113-77(4,5)6)31-35-91(34-30-87)65-74(101)116-80(13,14)15)59-67(93)82-20-42-104-48-54-110-57-51-107-45-39-84(38-44-106-50-56-109-53-47-103-41-19-69(95)96)40-46-108-52-58-111-55-49-105-43-21-83-68(94)60-86-24-28-89(63-72(99)114-78(7,8)9)32-36-92(66-75(102)117-81(16,17)18)37-33-90(29-25-86)64-73(100)115-79(10,11)12/h19-66H2,1-18H3,(H,82,93)(H,83,94)(H,95,96).

What are the key properties of 3-[2-[2-[2-[bis[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]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[2-[bis[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]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 1681.17 g/mol, XLogP of 1.64, 52 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[bis[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]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 171507766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).