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

C58H57N13O8 — CID 20665027

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

2-[bis[2-[[2-[[6-[4-(4-aminophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid (PubChem CID 20665027) has the molecular formula C58H57N13O8 and a molecular weight of 1064.18 g/mol. Its IUPAC name is 2-[bis[2-[[2-[[6-[4-(4-aminophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[bis[2-[[2-[[6-[4-(4-aminophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid
• PubChem CID: 20665027
• Molecular Formula: C58H57N13O8
• Molecular Weight: 1064.18 g/mol
• Exact Mass: 1063.45
• IUPAC Name: 2-[bis[2-[[2-[[6-[4-(4-aminophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid
• SMILES: Nc1ccc(-c2cc(-c3ccccn3)nc(-c3cccc(CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCc4cccc(-c5cc(-c6ccc(N)cc6)cc(-c6ccccn6)n5)n4)CC(=O)O)CC(=O)O)n3)c2)cc1
• InChI: InChI=1S/C58H57N13O8/c59-42-17-13-38(14-18-42)40-27-50(46-9-1-3-21-61-46)67-52(29-40)48-11-5-7-44(65-48)31-63-54(72)33-70(36-57(76)77)25-23-69(35-56(74)75)24-26-71(37-58(78)79)34-55(73)64-32-45-8-6-12-49(66-45)53-30-41(39-15-19-43(60)20-16-39)28-51(68-53)47-10-2-4-22-62-47/h1-22,27-30H,23-26,31-37,59-60H2,(H,63,72)(H,64,73)(H,74,75)(H,76,77)(H,78,79)
• InChIKey: YASOJUFPVKUUCN-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 309.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1064.18
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[[2-[[6-[4-(4-aminophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[bis[2-[[2-[[6-[4-(4-aminophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid (CID 20665027) is 2-[bis[2-[[2-[[6-[4-(4-aminophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[bis[2-[[2-[[6-[4-(4-aminophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[bis[2-[[2-[[6-[4-(4-aminophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid is Nc1ccc(-c2cc(-c3ccccn3)nc(-c3cccc(CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCc4cccc(-c5cc(-c6ccc(N)cc6)cc(-c6ccccn6)n5)n4)CC(=O)O)CC(=O)O)n3)c2)cc1.

What is the InChIKey of 2-[bis[2-[[2-[[6-[4-(4-aminophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid?

The InChIKey is YASOJUFPVKUUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H57N13O8/c59-42-17-13-38(14-18-42)40-27-50(46-9-1-3-21-61-46)67-52(29-40)48-11-5-7-44(65-48)31-63-54(72)33-70(36-57(76)77)25-23-69(35-56(74)75)24-26-71(37-58(78)79)34-55(73)64-32-45-8-6-12-49(66-45)53-30-41(39-15-19-43(60)20-16-39)28-51(68-53)47-10-2-4-22-62-47/h1-22,27-30H,23-26,31-37,59-60H2,(H,63,72)(H,64,73)(H,74,75)(H,76,77)(H,78,79).

What are the key properties of 2-[bis[2-[[2-[[6-[4-(4-aminophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid?

2-[bis[2-[[2-[[6-[4-(4-aminophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid has a molecular weight of 1064.18 g/mol, XLogP of 5.32, 26 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis[2-[[2-[[6-[4-(4-aminophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 20665027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).