2-[1-[[2-amino-5-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,5-naphthyridin-4-yl]-3-pyridinyl]oxy]ethyl]-4-methylbenzoic acid

C30H33N5O5 — CID 123890778

About 2-[1-[[2-amino-5-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,5-naphthyridin-4-yl]-3-pyridinyl]oxy]ethyl]-4-methylbenzoic acid

2-[1-[[2-amino-5-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,5-naphthyridin-4-yl]-3-pyridinyl]oxy]ethyl]-4-methylbenzoic acid (PubChem CID 123890778) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is 2-[1-[[2-amino-5-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,5-naphthyridin-4-yl]-3-pyridinyl]oxy]ethyl]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 2-[1-[[2-amino-5-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,5-naphthyridin-4-yl]-3-pyridinyl]oxy]ethyl]-4-methylbenzoic acid
• PubChem CID: 123890778
• Molecular Formula: C30H33N5O5
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.25
• IUPAC Name: 2-[1-[[2-amino-5-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,5-naphthyridin-4-yl]-3-pyridinyl]oxy]ethyl]-4-methylbenzoic acid
• SMILES: Cc1ccc(C(=O)O)c(C(C)Oc2cc(-c3c(CN(C)C(=O)OC(C)(C)C)cnc4cccnc34)cnc2N)c1
• InChI: InChI=1S/C30H33N5O5/c1-17-9-10-21(28(36)37)22(12-17)18(2)39-24-13-19(14-34-27(24)31)25-20(15-33-23-8-7-11-32-26(23)25)16-35(6)29(38)40-30(3,4)5/h7-15,18H,16H2,1-6H3,(H2,31,34)(H,36,37)
• InChIKey: XOZWZCFWVSXQIL-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 140.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-amino-5-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,5-naphthyridin-4-yl]-3-pyridinyl]oxy]ethyl]-4-methylbenzoic acid?

The IUPAC name of 2-[1-[[2-amino-5-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,5-naphthyridin-4-yl]-3-pyridinyl]oxy]ethyl]-4-methylbenzoic acid (CID 123890778) is 2-[1-[[2-amino-5-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,5-naphthyridin-4-yl]-3-pyridinyl]oxy]ethyl]-4-methylbenzoic acid.

What is the SMILES notation for 2-[1-[[2-amino-5-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,5-naphthyridin-4-yl]-3-pyridinyl]oxy]ethyl]-4-methylbenzoic acid?

The canonical SMILES for 2-[1-[[2-amino-5-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,5-naphthyridin-4-yl]-3-pyridinyl]oxy]ethyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(C(C)Oc2cc(-c3c(CN(C)C(=O)OC(C)(C)C)cnc4cccnc34)cnc2N)c1.

What is the InChIKey of 2-[1-[[2-amino-5-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,5-naphthyridin-4-yl]-3-pyridinyl]oxy]ethyl]-4-methylbenzoic acid?

The InChIKey is XOZWZCFWVSXQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-17-9-10-21(28(36)37)22(12-17)18(2)39-24-13-19(14-34-27(24)31)25-20(15-33-23-8-7-11-32-26(23)25)16-35(6)29(38)40-30(3,4)5/h7-15,18H,16H2,1-6H3,(H2,31,34)(H,36,37).

What are the key properties of 2-[1-[[2-amino-5-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,5-naphthyridin-4-yl]-3-pyridinyl]oxy]ethyl]-4-methylbenzoic acid?

2-[1-[[2-amino-5-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,5-naphthyridin-4-yl]-3-pyridinyl]oxy]ethyl]-4-methylbenzoic acid has a molecular weight of 543.62 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[2-amino-5-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,5-naphthyridin-4-yl]-3-pyridinyl]oxy]ethyl]-4-methylbenzoic acid is sourced from PubChem (CID 123890778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).