4-[8-[3-[3-[[3-[(1-carboxyethylamino)methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]-2-methylbutanoic acid

C40H40N6O4 — CID 161102306

About 4-[8-[3-[3-[[3-[(1-carboxyethylamino)methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]-2-methylbutanoic acid

4-[8-[3-[3-[[3-[(1-carboxyethylamino)methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]-2-methylbutanoic acid (PubChem CID 161102306) has the molecular formula C40H40N6O4 and a molecular weight of 668.80 g/mol. Its IUPAC name is 4-[8-[3-[3-[[3-[(1-carboxyethylamino)methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]-2-methylbutanoic acid.

Molecular Properties

• Compound Name: 4-[8-[3-[3-[[3-[(1-carboxyethylamino)methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]-2-methylbutanoic acid
• PubChem CID: 161102306
• Molecular Formula: C40H40N6O4
• Molecular Weight: 668.80 g/mol
• Exact Mass: 668.31
• IUPAC Name: 4-[8-[3-[3-[[3-[(1-carboxyethylamino)methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]-2-methylbutanoic acid
• SMILES: Cc1c(Cc2nccc3cc(CNC(C)C(=O)O)cnc23)cccc1-c1cccc(Nc2nccc3cc(CCC(C)C(=O)O)cnc23)c1C
• InChI: InChI=1S/C40H40N6O4/c1-23(39(47)48)11-12-27-17-31-14-16-42-38(37(31)45-20-27)46-34-10-6-9-33(25(34)3)32-8-5-7-29(24(32)2)19-35-36-30(13-15-41-35)18-28(22-44-36)21-43-26(4)40(49)50/h5-10,13-18,20,22-23,26,43H,11-12,19,21H2,1-4H3,(H,42,46)(H,47,48)(H,49,50)
• InChIKey: UIPBXZPMBLTANO-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 150.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.80
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[8-[3-[3-[[3-[(1-carboxyethylamino)methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]-2-methylbutanoic acid?

The IUPAC name of 4-[8-[3-[3-[[3-[(1-carboxyethylamino)methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]-2-methylbutanoic acid (CID 161102306) is 4-[8-[3-[3-[[3-[(1-carboxyethylamino)methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]-2-methylbutanoic acid.

What is the SMILES notation for 4-[8-[3-[3-[[3-[(1-carboxyethylamino)methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]-2-methylbutanoic acid?

The canonical SMILES for 4-[8-[3-[3-[[3-[(1-carboxyethylamino)methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]-2-methylbutanoic acid is Cc1c(Cc2nccc3cc(CNC(C)C(=O)O)cnc23)cccc1-c1cccc(Nc2nccc3cc(CCC(C)C(=O)O)cnc23)c1C.

What is the InChIKey of 4-[8-[3-[3-[[3-[(1-carboxyethylamino)methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]-2-methylbutanoic acid?

The InChIKey is UIPBXZPMBLTANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N6O4/c1-23(39(47)48)11-12-27-17-31-14-16-42-38(37(31)45-20-27)46-34-10-6-9-33(25(34)3)32-8-5-7-29(24(32)2)19-35-36-30(13-15-41-35)18-28(22-44-36)21-43-26(4)40(49)50/h5-10,13-18,20,22-23,26,43H,11-12,19,21H2,1-4H3,(H,42,46)(H,47,48)(H,49,50).

What are the key properties of 4-[8-[3-[3-[[3-[(1-carboxyethylamino)methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]-2-methylbutanoic acid?

4-[8-[3-[3-[[3-[(1-carboxyethylamino)methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]-2-methylbutanoic acid has a molecular weight of 668.80 g/mol, XLogP of 7.41, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[3-[3-[[3-[(1-carboxyethylamino)methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]-2-methylbutanoic acid is sourced from PubChem (CID 161102306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).