2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[1-[4-[2-[2-[2-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]propan-2-yl]amino]ethyl]amino]ethyl]amino]ethylamino]acetic acid;lutetium;yttrium-86(3+)

C58H92LuN12O20S2Y+3 — CID 169021437

About 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[1-[4-[2-[2-[2-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]propan-2-yl]amino]ethyl]amino]ethyl]amino]ethylamino]acetic acid;lutetium;yttrium-86(3+)

2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[1-[4-[2-[2-[2-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]propan-2-yl]amino]ethyl]amino]ethyl]amino]ethylamino]acetic acid;lutetium;yttrium-86(3+) (PubChem CID 169021437) has the molecular formula C58H92LuN12O20S2Y+3 and a molecular weight of 1602.45 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[1-[4-[2-[2-[2-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]propan-2-yl]amino]ethyl]amino]ethyl]amino]ethylamino]acetic acid;lutetium;yttrium-86(3+).

Molecular Properties

• Compound Name: 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[1-[4-[2-[2-[2-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]propan-2-yl]amino]ethyl]amino]ethyl]amino]ethylamino]acetic acid;lutetium;yttrium-86(3+)
• PubChem CID: 169021437
• Molecular Formula: C58H92LuN12O20S2Y+3
• Molecular Weight: 1602.45 g/mol
• Exact Mass: 1601.45
• IUPAC Name: 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[1-[4-[2-[2-[2-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]propan-2-yl]amino]ethyl]amino]ethyl]amino]ethylamino]acetic acid;lutetium;yttrium-86(3+)
• SMILES: CC(Cc1ccc(NC(=S)NCCOCCOCCOCCOCCNC(=S)Nc2ccc(CC3CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN3CC(=O)O)cc2)cc1)N(CCN(CCN(CCNCC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O.[86Y+3].[Lu]
• InChI: InChI=1S/C58H92N12O20S2.Lu.Y/c1-43(69(41-55(83)84)22-20-66(38-52(77)78)15-14-64(36-50(73)74)13-10-59-34-49(71)72)32-44-2-6-46(7-3-44)62-57(91)60-11-24-87-26-28-89-30-31-90-29-27-88-25-12-61-58(92)63-47-8-4-45(5-9-47)33-48-35-68(40-54(81)82)19-18-65(37-51(75)76)16-17-67(39-53(79)80)21-23-70(48)42-56(85)86;;/h2-9,43,48,59H,10-42H2,1H3,(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H2,60,62,91)(H2,61,63,92);;/q;;+3/i;;1-3
• InChIKey: NCGGRKRFQOPPJD-SIUYXFDKSA-N
• XLogP: -1.74
• TPSA: 418.15 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 47
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1602.45
LogP ≤ 5	-1.74
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[1-[4-[2-[2-[2-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]propan-2-yl]amino]ethyl]amino]ethyl]amino]ethylamino]acetic acid;lutetium;yttrium-86(3+)?

The IUPAC name of 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[1-[4-[2-[2-[2-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]propan-2-yl]amino]ethyl]amino]ethyl]amino]ethylamino]acetic acid;lutetium;yttrium-86(3+) (CID 169021437) is 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[1-[4-[2-[2-[2-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]propan-2-yl]amino]ethyl]amino]ethyl]amino]ethylamino]acetic acid;lutetium;yttrium-86(3+).

What is the SMILES notation for 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[1-[4-[2-[2-[2-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]propan-2-yl]amino]ethyl]amino]ethyl]amino]ethylamino]acetic acid;lutetium;yttrium-86(3+)?

The canonical SMILES for 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[1-[4-[2-[2-[2-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]propan-2-yl]amino]ethyl]amino]ethyl]amino]ethylamino]acetic acid;lutetium;yttrium-86(3+) is CC(Cc1ccc(NC(=S)NCCOCCOCCOCCOCCNC(=S)Nc2ccc(CC3CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN3CC(=O)O)cc2)cc1)N(CCN(CCN(CCNCC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O.[86Y+3].[Lu].

What is the InChIKey of 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[1-[4-[2-[2-[2-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]propan-2-yl]amino]ethyl]amino]ethyl]amino]ethylamino]acetic acid;lutetium;yttrium-86(3+)?

The InChIKey is NCGGRKRFQOPPJD-SIUYXFDKSA-N. The full InChI is InChI=1S/C58H92N12O20S2.Lu.Y/c1-43(69(41-55(83)84)22-20-66(38-52(77)78)15-14-64(36-50(73)74)13-10-59-34-49(71)72)32-44-2-6-46(7-3-44)62-57(91)60-11-24-87-26-28-89-30-31-90-29-27-88-25-12-61-58(92)63-47-8-4-45(5-9-47)33-48-35-68(40-54(81)82)19-18-65(37-51(75)76)16-17-67(39-53(79)80)21-23-70(48)42-56(85)86;;/h2-9,43,48,59H,10-42H2,1H3,(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H2,60,62,91)(H2,61,63,92);;/q;;+3/i;;1-3.

What are the key properties of 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[1-[4-[2-[2-[2-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]propan-2-yl]amino]ethyl]amino]ethyl]amino]ethylamino]acetic acid;lutetium;yttrium-86(3+)?

2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[1-[4-[2-[2-[2-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]propan-2-yl]amino]ethyl]amino]ethyl]amino]ethylamino]acetic acid;lutetium;yttrium-86(3+) has a molecular weight of 1602.45 g/mol, XLogP of -1.74, 47 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[1-[4-[2-[2-[2-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]propan-2-yl]amino]ethyl]amino]ethyl]amino]ethylamino]acetic acid;lutetium;yttrium-86(3+) is sourced from PubChem (CID 169021437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).