(2S)-2-[(6-methylpyrazin-2-yl)amino]-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

C29H39N7O3 — CID 139467925

About (2S)-2-[(6-methylpyrazin-2-yl)amino]-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

(2S)-2-[(6-methylpyrazin-2-yl)amino]-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 139467925) has the molecular formula C29H39N7O3 and a molecular weight of 533.68 g/mol. Its IUPAC name is (2S)-2-[(6-methylpyrazin-2-yl)amino]-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(6-methylpyrazin-2-yl)amino]-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• PubChem CID: 139467925
• Molecular Formula: C29H39N7O3
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.31
• IUPAC Name: (2S)-2-[(6-methylpyrazin-2-yl)amino]-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• SMILES: Cc1cncc(N[C@@H](CCN(CCCCc2ccc3c(n2)NCCC3)CCOc2cccnc2C)C(=O)O)n1
• InChI: InChI=1S/C29H39N7O3/c1-21-19-30-20-27(33-21)35-25(29(37)38)12-16-36(17-18-39-26-9-6-13-31-22(26)2)15-4-3-8-24-11-10-23-7-5-14-32-28(23)34-24/h6,9-11,13,19-20,25H,3-5,7-8,12,14-18H2,1-2H3,(H,32,34)(H,33,35)(H,37,38)/t25-/m0/s1
• InChIKey: LRALJLUSKRXNFS-VWLOTQADSA-N
• XLogP: 3.90
• TPSA: 125.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-methylpyrazin-2-yl)amino]-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

The IUPAC name of (2S)-2-[(6-methylpyrazin-2-yl)amino]-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 139467925) is (2S)-2-[(6-methylpyrazin-2-yl)amino]-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

What is the SMILES notation for (2S)-2-[(6-methylpyrazin-2-yl)amino]-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

The canonical SMILES for (2S)-2-[(6-methylpyrazin-2-yl)amino]-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is Cc1cncc(N[C@@H](CCN(CCCCc2ccc3c(n2)NCCC3)CCOc2cccnc2C)C(=O)O)n1.

What is the InChIKey of (2S)-2-[(6-methylpyrazin-2-yl)amino]-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

The InChIKey is LRALJLUSKRXNFS-VWLOTQADSA-N. The full InChI is InChI=1S/C29H39N7O3/c1-21-19-30-20-27(33-21)35-25(29(37)38)12-16-36(17-18-39-26-9-6-13-31-22(26)2)15-4-3-8-24-11-10-23-7-5-14-32-28(23)34-24/h6,9-11,13,19-20,25H,3-5,7-8,12,14-18H2,1-2H3,(H,32,34)(H,33,35)(H,37,38)/t25-/m0/s1.

What are the key properties of (2S)-2-[(6-methylpyrazin-2-yl)amino]-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

(2S)-2-[(6-methylpyrazin-2-yl)amino]-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid has a molecular weight of 533.68 g/mol, XLogP of 3.90, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(6-methylpyrazin-2-yl)amino]-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 139467925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).