2-[3-[4-[2-(10-amino-7-methylbenzo[f][1,7]naphthyridin-3-yl)ethyl]-3-methylphenoxy]propyl-hydroxyphosphoryl]oxy-3-[10-amino-3-[2-[2-methyl-4-[2-(2-phosphonoethoxy)ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-7-yl]propanoic acid

C53H58N6O11P2 — CID 153408377

About 2-[3-[4-[2-(10-amino-7-methylbenzo[f][1,7]naphthyridin-3-yl)ethyl]-3-methylphenoxy]propyl-hydroxyphosphoryl]oxy-3-[10-amino-3-[2-[2-methyl-4-[2-(2-phosphonoethoxy)ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-7-yl]propanoic acid

2-[3-[4-[2-(10-amino-7-methylbenzo[f][1,7]naphthyridin-3-yl)ethyl]-3-methylphenoxy]propyl-hydroxyphosphoryl]oxy-3-[10-amino-3-[2-[2-methyl-4-[2-(2-phosphonoethoxy)ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-7-yl]propanoic acid (PubChem CID 153408377) has the molecular formula C53H58N6O11P2 and a molecular weight of 1017.03 g/mol. Its IUPAC name is 2-[3-[4-[2-(10-amino-7-methylbenzo[f][1,7]naphthyridin-3-yl)ethyl]-3-methylphenoxy]propyl-hydroxyphosphoryl]oxy-3-[10-amino-3-[2-[2-methyl-4-[2-(2-phosphonoethoxy)ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-7-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[2-(10-amino-7-methylbenzo[f][1,7]naphthyridin-3-yl)ethyl]-3-methylphenoxy]propyl-hydroxyphosphoryl]oxy-3-[10-amino-3-[2-[2-methyl-4-[2-(2-phosphonoethoxy)ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-7-yl]propanoic acid
• PubChem CID: 153408377
• Molecular Formula: C53H58N6O11P2
• Molecular Weight: 1017.03 g/mol
• Exact Mass: 1016.36
• IUPAC Name: 2-[3-[4-[2-(10-amino-7-methylbenzo[f][1,7]naphthyridin-3-yl)ethyl]-3-methylphenoxy]propyl-hydroxyphosphoryl]oxy-3-[10-amino-3-[2-[2-methyl-4-[2-(2-phosphonoethoxy)ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-7-yl]propanoic acid
• SMILES: Cc1cc(OCCCP(=O)(O)OC(Cc2ccc(N)c3c2ncc2nc(CCc4ccc(OCCOCCP(=O)(O)O)cc4C)ccc23)C(=O)O)ccc1CCc1ccc2c(cnc3c(C)ccc(N)c32)n1
• InChI: InChI=1S/C53H58N6O11P2/c1-32-5-19-44(54)49-42-17-13-38(58-46(42)30-56-51(32)49)11-6-35-8-15-40(27-33(35)2)68-21-4-25-72(65,66)70-48(53(60)61)29-37-10-20-45(55)50-43-18-14-39(59-47(43)31-57-52(37)50)12-7-36-9-16-41(28-34(36)3)69-23-22-67-24-26-71(62,63)64/h5,8-10,13-20,27-28,30-31,48H,4,6-7,11-12,21-26,29,54-55H2,1-3H3,(H,60,61)(H,65,66)(H2,62,63,64)
• InChIKey: SAPPQMBNSPFHOF-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 272.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1017.03
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(10-amino-7-methylbenzo[f][1,7]naphthyridin-3-yl)ethyl]-3-methylphenoxy]propyl-hydroxyphosphoryl]oxy-3-[10-amino-3-[2-[2-methyl-4-[2-(2-phosphonoethoxy)ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-7-yl]propanoic acid?

The IUPAC name of 2-[3-[4-[2-(10-amino-7-methylbenzo[f][1,7]naphthyridin-3-yl)ethyl]-3-methylphenoxy]propyl-hydroxyphosphoryl]oxy-3-[10-amino-3-[2-[2-methyl-4-[2-(2-phosphonoethoxy)ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-7-yl]propanoic acid (CID 153408377) is 2-[3-[4-[2-(10-amino-7-methylbenzo[f][1,7]naphthyridin-3-yl)ethyl]-3-methylphenoxy]propyl-hydroxyphosphoryl]oxy-3-[10-amino-3-[2-[2-methyl-4-[2-(2-phosphonoethoxy)ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-7-yl]propanoic acid.

What is the SMILES notation for 2-[3-[4-[2-(10-amino-7-methylbenzo[f][1,7]naphthyridin-3-yl)ethyl]-3-methylphenoxy]propyl-hydroxyphosphoryl]oxy-3-[10-amino-3-[2-[2-methyl-4-[2-(2-phosphonoethoxy)ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-7-yl]propanoic acid?

The canonical SMILES for 2-[3-[4-[2-(10-amino-7-methylbenzo[f][1,7]naphthyridin-3-yl)ethyl]-3-methylphenoxy]propyl-hydroxyphosphoryl]oxy-3-[10-amino-3-[2-[2-methyl-4-[2-(2-phosphonoethoxy)ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-7-yl]propanoic acid is Cc1cc(OCCCP(=O)(O)OC(Cc2ccc(N)c3c2ncc2nc(CCc4ccc(OCCOCCP(=O)(O)O)cc4C)ccc23)C(=O)O)ccc1CCc1ccc2c(cnc3c(C)ccc(N)c32)n1.

What is the InChIKey of 2-[3-[4-[2-(10-amino-7-methylbenzo[f][1,7]naphthyridin-3-yl)ethyl]-3-methylphenoxy]propyl-hydroxyphosphoryl]oxy-3-[10-amino-3-[2-[2-methyl-4-[2-(2-phosphonoethoxy)ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-7-yl]propanoic acid?

The InChIKey is SAPPQMBNSPFHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H58N6O11P2/c1-32-5-19-44(54)49-42-17-13-38(58-46(42)30-56-51(32)49)11-6-35-8-15-40(27-33(35)2)68-21-4-25-72(65,66)70-48(53(60)61)29-37-10-20-45(55)50-43-18-14-39(59-47(43)31-57-52(37)50)12-7-36-9-16-41(28-34(36)3)69-23-22-67-24-26-71(62,63)64/h5,8-10,13-20,27-28,30-31,48H,4,6-7,11-12,21-26,29,54-55H2,1-3H3,(H,60,61)(H,65,66)(H2,62,63,64).

What are the key properties of 2-[3-[4-[2-(10-amino-7-methylbenzo[f][1,7]naphthyridin-3-yl)ethyl]-3-methylphenoxy]propyl-hydroxyphosphoryl]oxy-3-[10-amino-3-[2-[2-methyl-4-[2-(2-phosphonoethoxy)ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-7-yl]propanoic acid?

2-[3-[4-[2-(10-amino-7-methylbenzo[f][1,7]naphthyridin-3-yl)ethyl]-3-methylphenoxy]propyl-hydroxyphosphoryl]oxy-3-[10-amino-3-[2-[2-methyl-4-[2-(2-phosphonoethoxy)ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-7-yl]propanoic acid has a molecular weight of 1017.03 g/mol, XLogP of 8.78, 23 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[2-(10-amino-7-methylbenzo[f][1,7]naphthyridin-3-yl)ethyl]-3-methylphenoxy]propyl-hydroxyphosphoryl]oxy-3-[10-amino-3-[2-[2-methyl-4-[2-(2-phosphonoethoxy)ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-7-yl]propanoic acid is sourced from PubChem (CID 153408377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).