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

C53H84N4O24 — CID 59289148

IUPAC2-[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
SMILESCC(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
InChIInChI=1S/C53H84N4O24/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)
InChIKeyOKFWESVXNIHQGN-UHFFFAOYSA-N
MW1161.26 g/mol
LogP1.48
Rot. Bonds47

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

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 (PubChem CID 59289148) has the molecular formula C53H84N4O24 and a molecular weight of 1161.26 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.

Molecular Properties

Compound Name2-[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
PubChem CID59289148
Molecular FormulaC53H84N4O24
Molecular Weight1161.26 g/mol
Exact Mass1160.55
IUPAC Name2-[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
SMILESCC(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
InChIInChI=1S/C53H84N4O24/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)
InChIKeyOKFWESVXNIHQGN-UHFFFAOYSA-N
XLogP1.48
TPSA370.30 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds47
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001161.26
LogP ≤ 51.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

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'}

Analyze 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 with MolForge

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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?
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 (CID 59289148) 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.
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?
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 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.
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?
The InChIKey is OKFWESVXNIHQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H84N4O24/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).
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?
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 has a molecular weight of 1161.26 g/mol, XLogP of 1.48, 47 rotatable bonds, 7 hydrogen bond donors, and 24 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 is sourced from PubChem (CID 59289148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).