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

C29H38N6O3 — CID 139467620

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

(2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid (PubChem CID 139467620) has the molecular formula C29H38N6O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid
• PubChem CID: 139467620
• Molecular Formula: C29H38N6O3
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.30
• IUPAC Name: (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid
• SMILES: Cc1ncccc1OCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ccccn1)C(=O)O
• InChI: InChI=1S/C29H38N6O3/c1-22-26(10-7-16-30-22)38-21-20-35(19-14-25(29(36)37)34-27-11-2-4-15-31-27)18-5-3-9-24-13-12-23-8-6-17-32-28(23)33-24/h2,4,7,10-13,15-16,25H,3,5-6,8-9,14,17-21H2,1H3,(H,31,34)(H,32,33)(H,36,37)/t25-/m0/s1
• InChIKey: HQAHXUDAYMBKQZ-VWLOTQADSA-N
• XLogP: 4.20
• TPSA: 112.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid (CID 139467620) is (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid.

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

The canonical SMILES for (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid is Cc1ncccc1OCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ccccn1)C(=O)O.

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

The InChIKey is HQAHXUDAYMBKQZ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H38N6O3/c1-22-26(10-7-16-30-22)38-21-20-35(19-14-25(29(36)37)34-27-11-2-4-15-31-27)18-5-3-9-24-13-12-23-8-6-17-32-28(23)33-24/h2,4,7,10-13,15-16,25H,3,5-6,8-9,14,17-21H2,1H3,(H,31,34)(H,32,33)(H,36,37)/t25-/m0/s1.

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

(2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid has a molecular weight of 518.66 g/mol, XLogP of 4.20, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid is sourced from PubChem (CID 139467620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).