2-[2-[carboxymethyl-[2-[[6-[4-(4-methylphenyl)-6-(6-methyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-[2-[[6-[4-(4-methylphenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid

C61H61N11O8 — CID 20665024

IUPAC2-[2-[carboxymethyl-[2-[[6-[4-(4-methylphenyl)-6-(6-methyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-[2-[[6-[4-(4-methylphenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
SMILESCc1ccc(-c2cc(-c3ccccn3)nc(-c3cccc(CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCc4cccc(-c5cc(-c6ccc(C)cc6)cc(-c6cccc(C)n6)n5)n4)CC(=O)O)CC(=O)O)n3)c2)cc1
InChIInChI=1S/C61H61N11O8/c1-40-16-20-43(21-17-40)45-29-53(49-12-4-5-24-62-49)68-55(31-45)51-14-7-10-47(66-51)33-63-57(73)35-71(38-60(77)78)27-25-70(37-59(75)76)26-28-72(39-61(79)80)36-58(74)64-34-48-11-8-15-52(67-48)56-32-46(44-22-18-41(2)19-23-44)30-54(69-56)50-13-6-9-42(3)65-50/h4-24,29-32H,25-28,33-39H2,1-3H3,(H,63,73)(H,64,74)(H,75,76)(H,77,78)(H,79,80)
InChIKeyXMSBPKMCCHFFCF-UHFFFAOYSA-N
MW1076.23 g/mol
LogP7.08
Rot. Bonds26

About 2-[2-[carboxymethyl-[2-[[6-[4-(4-methylphenyl)-6-(6-methyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-[2-[[6-[4-(4-methylphenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid

2-[2-[carboxymethyl-[2-[[6-[4-(4-methylphenyl)-6-(6-methyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-[2-[[6-[4-(4-methylphenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid (PubChem CID 20665024) has the molecular formula C61H61N11O8 and a molecular weight of 1076.23 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[2-[[6-[4-(4-methylphenyl)-6-(6-methyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-[2-[[6-[4-(4-methylphenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[carboxymethyl-[2-[[6-[4-(4-methylphenyl)-6-(6-methyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-[2-[[6-[4-(4-methylphenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
PubChem CID20665024
Molecular FormulaC61H61N11O8
Molecular Weight1076.23 g/mol
Exact Mass1075.47
IUPAC Name2-[2-[carboxymethyl-[2-[[6-[4-(4-methylphenyl)-6-(6-methyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-[2-[[6-[4-(4-methylphenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
SMILESCc1ccc(-c2cc(-c3ccccn3)nc(-c3cccc(CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCc4cccc(-c5cc(-c6ccc(C)cc6)cc(-c6cccc(C)n6)n5)n4)CC(=O)O)CC(=O)O)n3)c2)cc1
InChIInChI=1S/C61H61N11O8/c1-40-16-20-43(21-17-40)45-29-53(49-12-4-5-24-62-49)68-55(31-45)51-14-7-10-47(66-51)33-63-57(73)35-71(38-60(77)78)27-25-70(37-59(75)76)26-28-72(39-61(79)80)36-58(74)64-34-48-11-8-15-52(67-48)56-32-46(44-22-18-41(2)19-23-44)30-54(69-56)50-13-6-9-42(3)65-50/h4-24,29-32H,25-28,33-39H2,1-3H3,(H,63,73)(H,64,74)(H,75,76)(H,77,78)(H,79,80)
InChIKeyXMSBPKMCCHFFCF-UHFFFAOYSA-N
XLogP7.08
TPSA257.16 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001076.23
LogP ≤ 57.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 2-[2-[carboxymethyl-[2-[[6-[4-(4-methylphenyl)-6-(6-methyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-[2-[[6-[4-(4-methylphenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[bis[2-[carboxymethyl-[2-[[6-[4-(4-isothiocyanatophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 20665023
ethane;4-(4-methylphenyl)-2,6-dipyridin-2-ylpyridine
CID 142185712
2-[[6-[6-[6-(diethylaminomethyl)-4-(4-methylphenyl)-2-pyridinyl]-2-pyridinyl]-4-(4-methylphenyl)-2-pyridinyl]methyl-ethylamino]acetic acid
CID 58884397
4-(4-methylphenyl)-2,6-bis(6-methyl-2-pyridinyl)pyridine
CID 177498154
2-[bis[2-[carboxymethyl-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 101405847
N-[(6-pyridin-2-yl-2-pyridinyl)methyl]pent-4-enamide
CID 163408106
chloroplatinum(1+);4-(4-methylphenyl)-2,6-dipyridin-2-ylpyridine;chloride
CID 165430889
4-phenyl-2-[6-[6-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]-6-pyridin-2-ylpyridine
CID 15788654
[6-[4-(4-methoxyphenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methanol
CID 21195138
4-phenyl-2-[6-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-6-pyridin-2-ylpyridine;2-pyridin-2-yl-6-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]pyridine
CID 158535696
2-pyridin-2-yl-6-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-4-[2-pyridin-2-yl-6-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]pyridine
CID 15448140
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[2-[[6-[4-(4-methylphenyl)-6-(6-methyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-[2-[[6-[4-(4-methylphenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[carboxymethyl-[2-[[6-[4-(4-methylphenyl)-6-(6-methyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-[2-[[6-[4-(4-methylphenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid (CID 20665024) is 2-[2-[carboxymethyl-[2-[[6-[4-(4-methylphenyl)-6-(6-methyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-[2-[[6-[4-(4-methylphenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[carboxymethyl-[2-[[6-[4-(4-methylphenyl)-6-(6-methyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-[2-[[6-[4-(4-methylphenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[carboxymethyl-[2-[[6-[4-(4-methylphenyl)-6-(6-methyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-[2-[[6-[4-(4-methylphenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid is Cc1ccc(-c2cc(-c3ccccn3)nc(-c3cccc(CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCc4cccc(-c5cc(-c6ccc(C)cc6)cc(-c6cccc(C)n6)n5)n4)CC(=O)O)CC(=O)O)n3)c2)cc1.
What is the InChIKey of 2-[2-[carboxymethyl-[2-[[6-[4-(4-methylphenyl)-6-(6-methyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-[2-[[6-[4-(4-methylphenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The InChIKey is XMSBPKMCCHFFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H61N11O8/c1-40-16-20-43(21-17-40)45-29-53(49-12-4-5-24-62-49)68-55(31-45)51-14-7-10-47(66-51)33-63-57(73)35-71(38-60(77)78)27-25-70(37-59(75)76)26-28-72(39-61(79)80)36-58(74)64-34-48-11-8-15-52(67-48)56-32-46(44-22-18-41(2)19-23-44)30-54(69-56)50-13-6-9-42(3)65-50/h4-24,29-32H,25-28,33-39H2,1-3H3,(H,63,73)(H,64,74)(H,75,76)(H,77,78)(H,79,80).
What are the key properties of 2-[2-[carboxymethyl-[2-[[6-[4-(4-methylphenyl)-6-(6-methyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-[2-[[6-[4-(4-methylphenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
2-[2-[carboxymethyl-[2-[[6-[4-(4-methylphenyl)-6-(6-methyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-[2-[[6-[4-(4-methylphenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid has a molecular weight of 1076.23 g/mol, XLogP of 7.08, 26 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxymethyl-[2-[[6-[4-(4-methylphenyl)-6-(6-methyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-[2-[[6-[4-(4-methylphenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 20665024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).