2-[[6-[[[6-[[bis(carboxymethyl)amino]methyl]-4-[4-(carboxymethoxy)-2,6-dimethoxyphenyl]-2-pyridinyl]methyl-[2-[4-[(2-iodoacetyl)amino]phenyl]ethyl]amino]methyl]-4-[4-(carboxymethoxy)-2,6-dimethoxyphenyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid

C52H57IN6O19 — CID 25254849

IUPAC2-[[6-[[[6-[[bis(carboxymethyl)amino]methyl]-4-[4-(carboxymethoxy)-2,6-dimethoxyphenyl]-2-pyridinyl]methyl-[2-[4-[(2-iodoacetyl)amino]phenyl]ethyl]amino]methyl]-4-[4-(carboxymethoxy)-2,6-dimethoxyphenyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid
SMILESCOc1cc(OCC(=O)O)cc(OC)c1-c1cc(CN(CC(=O)O)CC(=O)O)nc(CN(CCc2ccc(NC(=O)CI)cc2)Cc2cc(-c3c(OC)cc(OCC(=O)O)cc3OC)cc(CN(CC(=O)O)CC(=O)O)n2)c1
InChIInChI=1S/C52H57IN6O19/c1-73-40-15-38(77-28-49(69)70)16-41(74-2)51(40)31-11-34(54-36(13-31)22-58(24-45(61)62)25-46(63)64)20-57(10-9-30-5-7-33(8-6-30)56-44(60)19-53)21-35-12-32(14-37(55-35)23-59(26-47(65)66)27-48(67)68)52-42(75-3)17-39(18-43(52)76-4)78-29-50(71)72/h5-8,11-18H,9-10,19-29H2,1-4H3,(H,56,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)
InChIKeyVTARGMNFOYTVPO-UHFFFAOYSA-N
MW1196.95 g/mol
LogP4.33
Rot. Bonds33

About 2-[[6-[[[6-[[bis(carboxymethyl)amino]methyl]-4-[4-(carboxymethoxy)-2,6-dimethoxyphenyl]-2-pyridinyl]methyl-[2-[4-[(2-iodoacetyl)amino]phenyl]ethyl]amino]methyl]-4-[4-(carboxymethoxy)-2,6-dimethoxyphenyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid

2-[[6-[[[6-[[bis(carboxymethyl)amino]methyl]-4-[4-(carboxymethoxy)-2,6-dimethoxyphenyl]-2-pyridinyl]methyl-[2-[4-[(2-iodoacetyl)amino]phenyl]ethyl]amino]methyl]-4-[4-(carboxymethoxy)-2,6-dimethoxyphenyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid (PubChem CID 25254849) has the molecular formula C52H57IN6O19 and a molecular weight of 1196.95 g/mol. Its IUPAC name is 2-[[6-[[[6-[[bis(carboxymethyl)amino]methyl]-4-[4-(carboxymethoxy)-2,6-dimethoxyphenyl]-2-pyridinyl]methyl-[2-[4-[(2-iodoacetyl)amino]phenyl]ethyl]amino]methyl]-4-[4-(carboxymethoxy)-2,6-dimethoxyphenyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[[6-[[bis(carboxymethyl)amino]methyl]-4-[4-(carboxymethoxy)-2,6-dimethoxyphenyl]-2-pyridinyl]methyl-[2-[4-[(2-iodoacetyl)amino]phenyl]ethyl]amino]methyl]-4-[4-(carboxymethoxy)-2,6-dimethoxyphenyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid
PubChem CID25254849
Molecular FormulaC52H57IN6O19
Molecular Weight1196.95 g/mol
Exact Mass1196.27
IUPAC Name2-[[6-[[[6-[[bis(carboxymethyl)amino]methyl]-4-[4-(carboxymethoxy)-2,6-dimethoxyphenyl]-2-pyridinyl]methyl-[2-[4-[(2-iodoacetyl)amino]phenyl]ethyl]amino]methyl]-4-[4-(carboxymethoxy)-2,6-dimethoxyphenyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid
SMILESCOc1cc(OCC(=O)O)cc(OC)c1-c1cc(CN(CC(=O)O)CC(=O)O)nc(CN(CCc2ccc(NC(=O)CI)cc2)Cc2cc(-c3c(OC)cc(OCC(=O)O)cc3OC)cc(CN(CC(=O)O)CC(=O)O)n2)c1
InChIInChI=1S/C52H57IN6O19/c1-73-40-15-38(77-28-49(69)70)16-41(74-2)51(40)31-11-34(54-36(13-31)22-58(24-45(61)62)25-46(63)64)20-57(10-9-30-5-7-33(8-6-30)56-44(60)19-53)21-35-12-32(14-37(55-35)23-59(26-47(65)66)27-48(67)68)52-42(75-3)17-39(18-43(52)76-4)78-29-50(71)72/h5-8,11-18H,9-10,19-29H2,1-4H3,(H,56,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)
InChIKeyVTARGMNFOYTVPO-UHFFFAOYSA-N
XLogP4.33
TPSA343.78 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001196.95
LogP ≤ 54.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[[6-[[[6-[[bis(carboxymethyl)amino]methyl]-4-[4-(carboxymethoxy)-2,6-dimethoxyphenyl]-2-pyridinyl]methyl-[2-[4-[(2-iodoacetyl)amino]phenyl]ethyl]amino]methyl]-4-[4-(carboxymethoxy)-2,6-dimethoxyphenyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid with MolForge

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Related Compounds

methyl 4-[2,6-dimethoxy-4-[2-oxo-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylamino]ethoxy]phenyl]-6-(hydroxymethyl)pyridine-2-carboxylate
CID 59760223
tris(2-[[[carboxylatomethyl-[[6-[(carboxylatomethylideneamino)methyl]-4-[4-(carboxymethoxy)-2-methoxyphenyl]-2-pyridinyl]methyl]amino]methyl-[2-(4-isothiocyanatophenyl)ethyl]amino]methyl-[[6-[(carboxylatomethylideneamino)methyl]-4-[4-(carboxymethoxy)-2-methoxyphenyl]-2-pyridinyl]methyl]amino]acetate);tetrakis(erbium(3+))
CID 173099919
2-[2-aminoethyl(2-phenylethyl)amino]-N-(4-methoxyphenyl)acetamide
CID 120871653
2-(3,5-dimethoxyphenoxy)-N-(4-phenylphenyl)acetamide
CID 7713896
2-(3,5-dimethoxyphenoxy)-N-(4-methoxyphenyl)acetamide
CID 7707204
2-[acetyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(4-methoxyphenyl)acetamide
CID 113165374
2-[[2-(4-ethoxyanilino)-2-oxoethyl]-(2-phenylethyl)amino]-N-(4-ethoxyphenyl)acetamide
CID 5042527
2-[2-aminoethyl(2-phenylethyl)amino]-N-(3,4-dimethoxyphenyl)acetamide;hydrochloride
CID 120871664
3-[4-[3-(3-chloro-4-methoxyphenyl)propanoylamino]phenyl]propanoic acid
CID 119252525
2-[carboxymethyl-[(3-chloro-4-methoxyphenyl)methyl]amino]acetic acid
CID 65065887
N-benzyl-2,4-dimethoxy-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 4624634
3-[2-aminoethyl(2-phenylethyl)amino]-N-(4-methoxyphenyl)propanamide;hydrochloride
CID 120871594

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[[6-[[bis(carboxymethyl)amino]methyl]-4-[4-(carboxymethoxy)-2,6-dimethoxyphenyl]-2-pyridinyl]methyl-[2-[4-[(2-iodoacetyl)amino]phenyl]ethyl]amino]methyl]-4-[4-(carboxymethoxy)-2,6-dimethoxyphenyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[6-[[[6-[[bis(carboxymethyl)amino]methyl]-4-[4-(carboxymethoxy)-2,6-dimethoxyphenyl]-2-pyridinyl]methyl-[2-[4-[(2-iodoacetyl)amino]phenyl]ethyl]amino]methyl]-4-[4-(carboxymethoxy)-2,6-dimethoxyphenyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid (CID 25254849) is 2-[[6-[[[6-[[bis(carboxymethyl)amino]methyl]-4-[4-(carboxymethoxy)-2,6-dimethoxyphenyl]-2-pyridinyl]methyl-[2-[4-[(2-iodoacetyl)amino]phenyl]ethyl]amino]methyl]-4-[4-(carboxymethoxy)-2,6-dimethoxyphenyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[6-[[[6-[[bis(carboxymethyl)amino]methyl]-4-[4-(carboxymethoxy)-2,6-dimethoxyphenyl]-2-pyridinyl]methyl-[2-[4-[(2-iodoacetyl)amino]phenyl]ethyl]amino]methyl]-4-[4-(carboxymethoxy)-2,6-dimethoxyphenyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[6-[[[6-[[bis(carboxymethyl)amino]methyl]-4-[4-(carboxymethoxy)-2,6-dimethoxyphenyl]-2-pyridinyl]methyl-[2-[4-[(2-iodoacetyl)amino]phenyl]ethyl]amino]methyl]-4-[4-(carboxymethoxy)-2,6-dimethoxyphenyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid is COc1cc(OCC(=O)O)cc(OC)c1-c1cc(CN(CC(=O)O)CC(=O)O)nc(CN(CCc2ccc(NC(=O)CI)cc2)Cc2cc(-c3c(OC)cc(OCC(=O)O)cc3OC)cc(CN(CC(=O)O)CC(=O)O)n2)c1.
What is the InChIKey of 2-[[6-[[[6-[[bis(carboxymethyl)amino]methyl]-4-[4-(carboxymethoxy)-2,6-dimethoxyphenyl]-2-pyridinyl]methyl-[2-[4-[(2-iodoacetyl)amino]phenyl]ethyl]amino]methyl]-4-[4-(carboxymethoxy)-2,6-dimethoxyphenyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid?
The InChIKey is VTARGMNFOYTVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H57IN6O19/c1-73-40-15-38(77-28-49(69)70)16-41(74-2)51(40)31-11-34(54-36(13-31)22-58(24-45(61)62)25-46(63)64)20-57(10-9-30-5-7-33(8-6-30)56-44(60)19-53)21-35-12-32(14-37(55-35)23-59(26-47(65)66)27-48(67)68)52-42(75-3)17-39(18-43(52)76-4)78-29-50(71)72/h5-8,11-18H,9-10,19-29H2,1-4H3,(H,56,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72).
What are the key properties of 2-[[6-[[[6-[[bis(carboxymethyl)amino]methyl]-4-[4-(carboxymethoxy)-2,6-dimethoxyphenyl]-2-pyridinyl]methyl-[2-[4-[(2-iodoacetyl)amino]phenyl]ethyl]amino]methyl]-4-[4-(carboxymethoxy)-2,6-dimethoxyphenyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid?
2-[[6-[[[6-[[bis(carboxymethyl)amino]methyl]-4-[4-(carboxymethoxy)-2,6-dimethoxyphenyl]-2-pyridinyl]methyl-[2-[4-[(2-iodoacetyl)amino]phenyl]ethyl]amino]methyl]-4-[4-(carboxymethoxy)-2,6-dimethoxyphenyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid has a molecular weight of 1196.95 g/mol, XLogP of 4.33, 33 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[[6-[[bis(carboxymethyl)amino]methyl]-4-[4-(carboxymethoxy)-2,6-dimethoxyphenyl]-2-pyridinyl]methyl-[2-[4-[(2-iodoacetyl)amino]phenyl]ethyl]amino]methyl]-4-[4-(carboxymethoxy)-2,6-dimethoxyphenyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 25254849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).