2-[2-[[2-[[4-[2-[2-[2-amino-2-(3,4-dihydroxyphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;bis(dioxo(99Tc)technetium-99);hydron;bis(oxido(trioxo)(99Tc)technetium-99);tris(tin(2+));tris(tin(4+));tetrahydrate

C53H100N4O40Sn6Tc4+24 — CID 157454739

About 2-[2-[[2-[[4-[2-[2-[2-amino-2-(3,4-dihydroxyphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;bis(dioxo(99Tc)technetium-99);hydron;bis(oxido(trioxo)(99Tc)technetium-99);tris(tin(2+));tris(tin(4+));tetrahydrate

2-[2-[[2-[[4-[2-[2-[2-amino-2-(3,4-dihydroxyphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;bis(dioxo(99Tc)technetium-99);hydron;bis(oxido(trioxo)(99Tc)technetium-99);tris(tin(2+));tris(tin(4+));tetrahydrate (PubChem CID 157454739) has the molecular formula C53H100N4O40Sn6Tc4+24 and a molecular weight of 2541.26 g/mol. Its IUPAC name is 2-[2-[[2-[[4-[2-[2-[2-amino-2-(3,4-dihydroxyphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;bis(dioxo(99Tc)technetium-99);hydron;bis(oxido(trioxo)(99Tc)technetium-99);tris(tin(2+));tris(tin(4+));tetrahydrate.

Molecular Properties

• Compound Name: 2-[2-[[2-[[4-[2-[2-[2-amino-2-(3,4-dihydroxyphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;bis(dioxo(99Tc)technetium-99);hydron;bis(oxido(trioxo)(99Tc)technetium-99);tris(tin(2+));tris(tin(4+));tetrahydrate
• PubChem CID: 157454739
• Molecular Formula: C53H100N4O40Sn6Tc4+24
• Molecular Weight: 2541.26 g/mol
• Exact Mass: 2547.62
• IUPAC Name: 2-[2-[[2-[[4-[2-[2-[2-amino-2-(3,4-dihydroxyphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;bis(dioxo(99Tc)technetium-99);hydron;bis(oxido(trioxo)(99Tc)technetium-99);tris(tin(2+));tris(tin(4+));tetrahydrate
• SMILES: CC(C)(C)OCCOCCOCCOc1cc(COC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc(OCCOCCOCCOC(C)(C)C)c1OCCOCCOC(=O)C(N)c1ccc(O)c(O)c1.O.O.O.O.O=[99Tc](=O)(=O)[O-].O=[99Tc](=O)(=O)[O-].O=[99Tc]=O.O=[99Tc]=O.[H+].[H+].[H+].[H+].[H+].[H+].[H+].[H+].[Sn+2].[Sn+2].[Sn+2].[Sn+4].[Sn+4].[Sn+4]
• InChI: InChI=1S/C53H84N4O24.4H2O.12O.6Sn.4Tc/c1-52(2,3)80-27-21-72-15-13-70-17-23-75-42-29-38(37-79-48(68)36-57(35-47(66)67)12-10-55(32-44(60)61)9-11-56(33-45(62)63)34-46(64)65)30-43(76-24-18-71-14-16-73-22-28-81-53(4,5)6)50(42)77-25-19-74-20-26-78-51(69)49(54)39-7-8-40(58)41(59)31-39;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-8,29-31,49,58-59H,9-28,32-37,54H2,1-6H3,(H,60,61)(H,62,63)(H,64,65)(H,66,67);4*1H2;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;2*-1;3*+2;3*+4;;;;/p+8/i;;;;;;;;;;;;;;;;;;;;;;;4*1+1
• InChIKey: UEHORFRBRRDBMN-PNBMHFOXSA-V
• XLogP: -6.78
• TPSA: 713.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 36
• Rotatable Bonds: 47
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2541.26
LogP ≤ 5	-6.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[[4-[2-[2-[2-amino-2-(3,4-dihydroxyphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;bis(dioxo(99Tc)technetium-99);hydron;bis(oxido(trioxo)(99Tc)technetium-99);tris(tin(2+));tris(tin(4+));tetrahydrate?

The IUPAC name of 2-[2-[[2-[[4-[2-[2-[2-amino-2-(3,4-dihydroxyphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;bis(dioxo(99Tc)technetium-99);hydron;bis(oxido(trioxo)(99Tc)technetium-99);tris(tin(2+));tris(tin(4+));tetrahydrate (CID 157454739) is 2-[2-[[2-[[4-[2-[2-[2-amino-2-(3,4-dihydroxyphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;bis(dioxo(99Tc)technetium-99);hydron;bis(oxido(trioxo)(99Tc)technetium-99);tris(tin(2+));tris(tin(4+));tetrahydrate.

What is the SMILES notation for 2-[2-[[2-[[4-[2-[2-[2-amino-2-(3,4-dihydroxyphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;bis(dioxo(99Tc)technetium-99);hydron;bis(oxido(trioxo)(99Tc)technetium-99);tris(tin(2+));tris(tin(4+));tetrahydrate?

The canonical SMILES for 2-[2-[[2-[[4-[2-[2-[2-amino-2-(3,4-dihydroxyphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;bis(dioxo(99Tc)technetium-99);hydron;bis(oxido(trioxo)(99Tc)technetium-99);tris(tin(2+));tris(tin(4+));tetrahydrate is CC(C)(C)OCCOCCOCCOc1cc(COC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc(OCCOCCOCCOC(C)(C)C)c1OCCOCCOC(=O)C(N)c1ccc(O)c(O)c1.O.O.O.O.O=[99Tc](=O)(=O)[O-].O=[99Tc](=O)(=O)[O-].O=[99Tc]=O.O=[99Tc]=O.[H+].[H+].[H+].[H+].[H+].[H+].[H+].[H+].[Sn+2].[Sn+2].[Sn+2].[Sn+4].[Sn+4].[Sn+4].

What is the InChIKey of 2-[2-[[2-[[4-[2-[2-[2-amino-2-(3,4-dihydroxyphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;bis(dioxo(99Tc)technetium-99);hydron;bis(oxido(trioxo)(99Tc)technetium-99);tris(tin(2+));tris(tin(4+));tetrahydrate?

The InChIKey is UEHORFRBRRDBMN-PNBMHFOXSA-V. The full InChI is InChI=1S/C53H84N4O24.4H2O.12O.6Sn.4Tc/c1-52(2,3)80-27-21-72-15-13-70-17-23-75-42-29-38(37-79-48(68)36-57(35-47(66)67)12-10-55(32-44(60)61)9-11-56(33-45(62)63)34-46(64)65)30-43(76-24-18-71-14-16-73-22-28-81-53(4,5)6)50(42)77-25-19-74-20-26-78-51(69)49(54)39-7-8-40(58)41(59)31-39;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-8,29-31,49,58-59H,9-28,32-37,54H2,1-6H3,(H,60,61)(H,62,63)(H,64,65)(H,66,67);4*1H2;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;2*-1;3*+2;3*+4;;;;/p+8/i;;;;;;;;;;;;;;;;;;;;;;;4*1+1.

What are the key properties of 2-[2-[[2-[[4-[2-[2-[2-amino-2-(3,4-dihydroxyphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;bis(dioxo(99Tc)technetium-99);hydron;bis(oxido(trioxo)(99Tc)technetium-99);tris(tin(2+));tris(tin(4+));tetrahydrate?

2-[2-[[2-[[4-[2-[2-[2-amino-2-(3,4-dihydroxyphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;bis(dioxo(99Tc)technetium-99);hydron;bis(oxido(trioxo)(99Tc)technetium-99);tris(tin(2+));tris(tin(4+));tetrahydrate has a molecular weight of 2541.26 g/mol, XLogP of -6.78, 47 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[[4-[2-[2-[2-amino-2-(3,4-dihydroxyphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;bis(dioxo(99Tc)technetium-99);hydron;bis(oxido(trioxo)(99Tc)technetium-99);tris(tin(2+));tris(tin(4+));tetrahydrate is sourced from PubChem (CID 157454739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).