2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-[2-[ethyl-[2-[3-[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]ethoxy]propanoylamino]ethyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tris(yttrium)

C119H198N22O42S3Y3 — CID 167579235

About 2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-[2-[ethyl-[2-[3-[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]ethoxy]propanoylamino]ethyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tris(yttrium)

2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-[2-[ethyl-[2-[3-[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]ethoxy]propanoylamino]ethyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tris(yttrium) (PubChem CID 167579235) has the molecular formula C119H198N22O42S3Y3 and a molecular weight of 2971.92 g/mol. Its IUPAC name is 2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-[2-[ethyl-[2-[3-[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]ethoxy]propanoylamino]ethyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tris(yttrium).

Molecular Properties

• Compound Name: 2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-[2-[ethyl-[2-[3-[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]ethoxy]propanoylamino]ethyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tris(yttrium)
• PubChem CID: 167579235
• Molecular Formula: C119H198N22O42S3Y3
• Molecular Weight: 2971.92 g/mol
• Exact Mass: 2970.04
• IUPAC Name: 2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-[2-[ethyl-[2-[3-[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]ethoxy]propanoylamino]ethyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tris(yttrium)
• SMILES: CCN(CCNC(=O)CCOCCOCCOCCOCCOCCNC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1)CCNC(=O)CCOCCOCCOCCOCCOCCNC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1.CCNC(=O)CCOCCOCCOCCOCCOCCNC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1.[Y].[Y].[Y]
• InChI: InChI=1S/C80H133N15O28S2.C39H65N7O14S.3Y/c1-2-87(17-13-81-69(96)11-31-114-35-39-118-43-47-122-49-45-120-41-37-116-33-15-83-79(124)85-65-7-3-63(4-8-65)51-67-53-92(59-75(106)107)25-23-88(55-71(98)99)19-21-90(57-73(102)103)27-29-94(67)61-77(110)111)18-14-82-70(97)12-32-115-36-40-119-44-48-123-50-46-121-42-38-117-34-16-84-80(125)86-66-9-5-64(6-10-66)52-68-54-93(60-76(108)109)26-24-89(56-72(100)101)20-22-91(58-74(104)105)28-30-95(68)62-78(112)113;1-2-40-34(47)7-15-56-17-19-58-21-23-60-24-22-59-20-18-57-16-8-41-39(61)42-32-5-3-31(4-6-32)25-33-26-45(29-37(52)53)12-11-43(27-35(48)49)9-10-44(28-36(50)51)13-14-46(33)30-38(54)55;;;/h3-10,67-68H,2,11-62H2,1H3,(H,81,96)(H,82,97)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H2,83,85,124)(H2,84,86,125);3-6,33H,2,7-30H2,1H3,(H,40,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H2,41,42,61)
• InChIKey: JTPCDDLSVMZJAC-UHFFFAOYSA-N
• XLogP: -3.55
• TPSA: 787.65 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 46
• Rotatable Bonds: 95
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2971.92
LogP ≤ 5	-3.55
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	46

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-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-[2-[ethyl-[2-[3-[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]ethoxy]propanoylamino]ethyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tris(yttrium)?

The IUPAC name of 2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-[2-[ethyl-[2-[3-[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]ethoxy]propanoylamino]ethyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tris(yttrium) (CID 167579235) is 2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-[2-[ethyl-[2-[3-[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]ethoxy]propanoylamino]ethyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tris(yttrium).

What is the SMILES notation for 2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-[2-[ethyl-[2-[3-[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]ethoxy]propanoylamino]ethyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tris(yttrium)?

The canonical SMILES for 2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-[2-[ethyl-[2-[3-[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]ethoxy]propanoylamino]ethyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tris(yttrium) is CCN(CCNC(=O)CCOCCOCCOCCOCCOCCNC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1)CCNC(=O)CCOCCOCCOCCOCCOCCNC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1.CCNC(=O)CCOCCOCCOCCOCCOCCNC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1.[Y].[Y].[Y].

What is the InChIKey of 2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-[2-[ethyl-[2-[3-[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]ethoxy]propanoylamino]ethyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tris(yttrium)?

The InChIKey is JTPCDDLSVMZJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H133N15O28S2.C39H65N7O14S.3Y/c1-2-87(17-13-81-69(96)11-31-114-35-39-118-43-47-122-49-45-120-41-37-116-33-15-83-79(124)85-65-7-3-63(4-8-65)51-67-53-92(59-75(106)107)25-23-88(55-71(98)99)19-21-90(57-73(102)103)27-29-94(67)61-77(110)111)18-14-82-70(97)12-32-115-36-40-119-44-48-123-50-46-121-42-38-117-34-16-84-80(125)86-66-9-5-64(6-10-66)52-68-54-93(60-76(108)109)26-24-89(56-72(100)101)20-22-91(58-74(104)105)28-30-95(68)62-78(112)113;1-2-40-34(47)7-15-56-17-19-58-21-23-60-24-22-59-20-18-57-16-8-41-39(61)42-32-5-3-31(4-6-32)25-33-26-45(29-37(52)53)12-11-43(27-35(48)49)9-10-44(28-36(50)51)13-14-46(33)30-38(54)55;;;/h3-10,67-68H,2,11-62H2,1H3,(H,81,96)(H,82,97)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H2,83,85,124)(H2,84,86,125);3-6,33H,2,7-30H2,1H3,(H,40,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H2,41,42,61);;;.

What are the key properties of 2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-[2-[ethyl-[2-[3-[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]ethoxy]propanoylamino]ethyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tris(yttrium)?

2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-[2-[ethyl-[2-[3-[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]ethoxy]propanoylamino]ethyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tris(yttrium) has a molecular weight of 2971.92 g/mol, XLogP of -3.55, 95 rotatable bonds, 21 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-[2-[ethyl-[2-[3-[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]ethoxy]propanoylamino]ethyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tris(yttrium) is sourced from PubChem (CID 167579235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).