2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-4-[3,4,5-tris[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]amino]ethyl]amino]acetic acid

C52H91N3O21 — CID 59289132

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-4-[3,4,5-tris[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]amino]ethyl]amino]acetic acid
SMILESCC(C)(C)OCCOCCOCCOc1cc(CCC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc(OCCOCCOCCOC(C)(C)C)c1OCCOCCOCCOC(C)(C)C
InChIInChI=1S/C52H91N3O21/c1-50(2,3)74-31-25-68-19-16-65-22-28-71-43-34-41(10-11-42(56)36-54(38-46(59)60)14-12-53(37-45(57)58)13-15-55(39-47(61)62)40-48(63)64)35-44(72-29-23-66-17-20-69-26-32-75-51(4,5)6)49(43)73-30-24-67-18-21-70-27-33-76-52(7,8)9/h34-35H,10-33,36-40H2,1-9H3,(H,57,58)(H,59,60)(H,61,62)(H,63,64)
InChIKeyZMUIWWZLEQRDNH-UHFFFAOYSA-N
MW1094.30 g/mol
LogP3.11
Rot. Bonds49

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-4-[3,4,5-tris[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]amino]ethyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-4-[3,4,5-tris[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]amino]ethyl]amino]acetic acid (PubChem CID 59289132) has the molecular formula C52H91N3O21 and a molecular weight of 1094.30 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-4-[3,4,5-tris[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-4-[3,4,5-tris[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]amino]ethyl]amino]acetic acid
PubChem CID59289132
Molecular FormulaC52H91N3O21
Molecular Weight1094.30 g/mol
Exact Mass1093.61
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-4-[3,4,5-tris[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]amino]ethyl]amino]acetic acid
SMILESCC(C)(C)OCCOCCOCCOc1cc(CCC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc(OCCOCCOCCOC(C)(C)C)c1OCCOCCOCCOC(C)(C)C
InChIInChI=1S/C52H91N3O21/c1-50(2,3)74-31-25-68-19-16-65-22-28-71-43-34-41(10-11-42(56)36-54(38-46(59)60)14-12-53(37-45(57)58)13-15-55(39-47(61)62)40-48(63)64)35-44(72-29-23-66-17-20-69-26-32-75-51(4,5)6)49(43)73-30-24-67-18-21-70-27-33-76-52(7,8)9/h34-35H,10-33,36-40H2,1-9H3,(H,57,58)(H,59,60)(H,61,62)(H,63,64)
InChIKeyZMUIWWZLEQRDNH-UHFFFAOYSA-N
XLogP3.11
TPSA286.75 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds49
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001094.30
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-4-[3,4,5-tris[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]amino]ethyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-4-[3,4,5-tris[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-4-[3,4,5-tris[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]amino]ethyl]amino]acetic acid (CID 59289132) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-4-[3,4,5-tris[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-4-[3,4,5-tris[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-4-[3,4,5-tris[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]amino]ethyl]amino]acetic acid is CC(C)(C)OCCOCCOCCOc1cc(CCC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc(OCCOCCOCCOC(C)(C)C)c1OCCOCCOCCOC(C)(C)C.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-4-[3,4,5-tris[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]amino]ethyl]amino]acetic acid?
The InChIKey is ZMUIWWZLEQRDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H91N3O21/c1-50(2,3)74-31-25-68-19-16-65-22-28-71-43-34-41(10-11-42(56)36-54(38-46(59)60)14-12-53(37-45(57)58)13-15-55(39-47(61)62)40-48(63)64)35-44(72-29-23-66-17-20-69-26-32-75-51(4,5)6)49(43)73-30-24-67-18-21-70-27-33-76-52(7,8)9/h34-35H,10-33,36-40H2,1-9H3,(H,57,58)(H,59,60)(H,61,62)(H,63,64).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-4-[3,4,5-tris[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]amino]ethyl]amino]acetic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-4-[3,4,5-tris[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]amino]ethyl]amino]acetic acid has a molecular weight of 1094.30 g/mol, XLogP of 3.11, 49 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-4-[3,4,5-tris[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 59289132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).