2-[[6-[4-[4-[2-(4-aminophenyl)ethyl]phenyl]-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid

C39H38N6O8 — CID 102352168

IUPAC2-[[6-[4-[4-[2-(4-aminophenyl)ethyl]phenyl]-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid
SMILESNc1ccc(CCc2ccc(-c3cc(-c4cccc(CN(CC(=O)O)CC(=O)O)n4)nc(-c4cccc(CN(CC(=O)O)CC(=O)O)n4)c3)cc2)cc1
InChIInChI=1S/C39H38N6O8/c40-29-15-11-26(12-16-29)8-7-25-9-13-27(14-10-25)28-17-34(32-5-1-3-30(41-32)19-44(21-36(46)47)22-37(48)49)43-35(18-28)33-6-2-4-31(42-33)20-45(23-38(50)51)24-39(52)53/h1-6,9-18H,7-8,19-24,40H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)
InChIKeyCGIIEXQUTKTHOR-UHFFFAOYSA-N
MW718.77 g/mol
LogP4.18
Rot. Bonds18

About 2-[[6-[4-[4-[2-(4-aminophenyl)ethyl]phenyl]-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid

2-[[6-[4-[4-[2-(4-aminophenyl)ethyl]phenyl]-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid (PubChem CID 102352168) has the molecular formula C39H38N6O8 and a molecular weight of 718.77 g/mol. Its IUPAC name is 2-[[6-[4-[4-[2-(4-aminophenyl)ethyl]phenyl]-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[4-[4-[2-(4-aminophenyl)ethyl]phenyl]-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid
PubChem CID102352168
Molecular FormulaC39H38N6O8
Molecular Weight718.77 g/mol
Exact Mass718.28
IUPAC Name2-[[6-[4-[4-[2-(4-aminophenyl)ethyl]phenyl]-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid
SMILESNc1ccc(CCc2ccc(-c3cc(-c4cccc(CN(CC(=O)O)CC(=O)O)n4)nc(-c4cccc(CN(CC(=O)O)CC(=O)O)n4)c3)cc2)cc1
InChIInChI=1S/C39H38N6O8/c40-29-15-11-26(12-16-29)8-7-25-9-13-27(14-10-25)28-17-34(32-5-1-3-30(41-32)19-44(21-36(46)47)22-37(48)49)43-35(18-28)33-6-2-4-31(42-33)20-45(23-38(50)51)24-39(52)53/h1-6,9-18H,7-8,19-24,40H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)
InChIKeyCGIIEXQUTKTHOR-UHFFFAOYSA-N
XLogP4.18
TPSA220.37 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.77
LogP ≤ 54.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-[4-[2-(4-aminophenyl)ethyl]phenyl]-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[6-[4-[4-[2-(4-aminophenyl)ethyl]phenyl]-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid (CID 102352168) is 2-[[6-[4-[4-[2-(4-aminophenyl)ethyl]phenyl]-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[6-[4-[4-[2-(4-aminophenyl)ethyl]phenyl]-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[6-[4-[4-[2-(4-aminophenyl)ethyl]phenyl]-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid is Nc1ccc(CCc2ccc(-c3cc(-c4cccc(CN(CC(=O)O)CC(=O)O)n4)nc(-c4cccc(CN(CC(=O)O)CC(=O)O)n4)c3)cc2)cc1.
What is the InChIKey of 2-[[6-[4-[4-[2-(4-aminophenyl)ethyl]phenyl]-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid?
The InChIKey is CGIIEXQUTKTHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N6O8/c40-29-15-11-26(12-16-29)8-7-25-9-13-27(14-10-25)28-17-34(32-5-1-3-30(41-32)19-44(21-36(46)47)22-37(48)49)43-35(18-28)33-6-2-4-31(42-33)20-45(23-38(50)51)24-39(52)53/h1-6,9-18H,7-8,19-24,40H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53).
What are the key properties of 2-[[6-[4-[4-[2-(4-aminophenyl)ethyl]phenyl]-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid?
2-[[6-[4-[4-[2-(4-aminophenyl)ethyl]phenyl]-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid has a molecular weight of 718.77 g/mol, XLogP of 4.18, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-[4-[2-(4-aminophenyl)ethyl]phenyl]-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 102352168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).