2-[2-[[2-[[3-[[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]-5-[[4-[2-[2-[2-amino-2-(3-hydroxy-4-methylphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

C100H153N5O39 — CID 59289188

About 2-[2-[[2-[[3-[[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]-5-[[4-[2-[2-[2-amino-2-(3-hydroxy-4-methylphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

2-[2-[[2-[[3-[[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]-5-[[4-[2-[2-[2-amino-2-(3-hydroxy-4-methylphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (PubChem CID 59289188) has the molecular formula C100H153N5O39 and a molecular weight of 2049.32 g/mol. Its IUPAC name is 2-[2-[[2-[[3-[[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]-5-[[4-[2-[2-[2-amino-2-(3-hydroxy-4-methylphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[[3-[[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]-5-[[4-[2-[2-[2-amino-2-(3-hydroxy-4-methylphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
• PubChem CID: 59289188
• Molecular Formula: C100H153N5O39
• Molecular Weight: 2049.32 g/mol
• Exact Mass: 2048.01
• IUPAC Name: 2-[2-[[2-[[3-[[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]-5-[[4-[2-[2-[2-amino-2-(3-hydroxy-4-methylphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
• SMILES: Cc1ccc(C(N)C(=O)OCCOCCOc2c(OCCOCCOCCOC(C)(C)C)cc(COc3cc(COC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc(OCc4cc(OCCOCCOCCOC(C)(C)C)c(OCCOCCOC(=O)C(N)c5ccc(O)c(O)c5)c(OCCOCCOCCOC(C)(C)C)c4)c3)cc2OCCOCCOCCOC(C)(C)C)cc1O
• InChI: InChI=1S/C100H153N5O39/c1-71-14-15-75(60-80(71)107)91(101)95(118)136-48-36-128-34-46-134-93-82(130-42-30-120-22-26-124-38-50-141-97(2,3)4)56-73(57-83(93)131-43-31-121-23-27-125-39-51-142-98(5,6)7)68-138-77-54-72(70-140-90(117)67-105(66-89(115)116)21-19-103(63-86(109)110)18-20-104(64-87(111)112)65-88(113)114)55-78(62-77)139-69-74-58-84(132-44-32-122-24-28-126-40-52-143-99(8,9)10)94(85(59-74)133-45-33-123-25-29-127-41-53-144-100(11,12)13)135-47-35-129-37-49-137-96(119)92(102)76-16-17-79(106)81(108)61-76/h14-17,54-62,91-92,106-108H,18-53,63-70,101-102H2,1-13H3,(H,109,110)(H,111,112)(H,113,114)(H,115,116)
• InChIKey: LOLSVKUMAWNCNZ-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 553.61 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 40
• Rotatable Bonds: 82
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2049.32
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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-[[3-[[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]-5-[[4-[2-[2-[2-amino-2-(3-hydroxy-4-methylphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[2-[[2-[[3-[[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]-5-[[4-[2-[2-[2-amino-2-(3-hydroxy-4-methylphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (CID 59289188) is 2-[2-[[2-[[3-[[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]-5-[[4-[2-[2-[2-amino-2-(3-hydroxy-4-methylphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[[2-[[3-[[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]-5-[[4-[2-[2-[2-amino-2-(3-hydroxy-4-methylphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[2-[[2-[[3-[[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]-5-[[4-[2-[2-[2-amino-2-(3-hydroxy-4-methylphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is Cc1ccc(C(N)C(=O)OCCOCCOc2c(OCCOCCOCCOC(C)(C)C)cc(COc3cc(COC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc(OCc4cc(OCCOCCOCCOC(C)(C)C)c(OCCOCCOC(=O)C(N)c5ccc(O)c(O)c5)c(OCCOCCOCCOC(C)(C)C)c4)c3)cc2OCCOCCOCCOC(C)(C)C)cc1O.

What is the InChIKey of 2-[2-[[2-[[3-[[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]-5-[[4-[2-[2-[2-amino-2-(3-hydroxy-4-methylphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

The InChIKey is LOLSVKUMAWNCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H153N5O39/c1-71-14-15-75(60-80(71)107)91(101)95(118)136-48-36-128-34-46-134-93-82(130-42-30-120-22-26-124-38-50-141-97(2,3)4)56-73(57-83(93)131-43-31-121-23-27-125-39-51-142-98(5,6)7)68-138-77-54-72(70-140-90(117)67-105(66-89(115)116)21-19-103(63-86(109)110)18-20-104(64-87(111)112)65-88(113)114)55-78(62-77)139-69-74-58-84(132-44-32-122-24-28-126-40-52-143-99(8,9)10)94(85(59-74)133-45-33-123-25-29-127-41-53-144-100(11,12)13)135-47-35-129-37-49-137-96(119)92(102)76-16-17-79(106)81(108)61-76/h14-17,54-62,91-92,106-108H,18-53,63-70,101-102H2,1-13H3,(H,109,110)(H,111,112)(H,113,114)(H,115,116).

What are the key properties of 2-[2-[[2-[[3-[[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]-5-[[4-[2-[2-[2-amino-2-(3-hydroxy-4-methylphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

2-[2-[[2-[[3-[[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]-5-[[4-[2-[2-[2-amino-2-(3-hydroxy-4-methylphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid has a molecular weight of 2049.32 g/mol, XLogP of 7.74, 82 rotatable bonds, 9 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[[3-[[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]-5-[[4-[2-[2-[2-amino-2-(3-hydroxy-4-methylphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 59289188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).