(2S)-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylindazol-3-yl)amino]butanoic acid

C31H42N8O2 — CID 139467818

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

(2S)-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylindazol-3-yl)amino]butanoic acid (PubChem CID 139467818) has the molecular formula C31H42N8O2 and a molecular weight of 558.73 g/mol. Its IUPAC name is (2S)-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylindazol-3-yl)amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylindazol-3-yl)amino]butanoic acid
• PubChem CID: 139467818
• Molecular Formula: C31H42N8O2
• Molecular Weight: 558.73 g/mol
• Exact Mass: 558.34
• IUPAC Name: (2S)-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylindazol-3-yl)amino]butanoic acid
• SMILES: Cc1cc(C)n(CCN(CCCCc2ccc3c(n2)NCCC3)CC[C@H](Nc2nn(C)c3ccccc23)C(=O)O)n1
• InChI: InChI=1S/C31H42N8O2/c1-22-21-23(2)39(35-22)20-19-38(17-7-6-10-25-14-13-24-9-8-16-32-29(24)33-25)18-15-27(31(40)41)34-30-26-11-4-5-12-28(26)37(3)36-30/h4-5,11-14,21,27H,6-10,15-20H2,1-3H3,(H,32,33)(H,34,36)(H,40,41)/t27-/m0/s1
• InChIKey: IBNVYRQDMQRXMZ-MHZLTWQESA-N
• XLogP: 4.42
• TPSA: 113.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.73
LogP ≤ 5	4.42
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)-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylindazol-3-yl)amino]butanoic acid?

The IUPAC name of (2S)-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylindazol-3-yl)amino]butanoic acid (CID 139467818) is (2S)-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylindazol-3-yl)amino]butanoic acid.

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

The canonical SMILES for (2S)-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylindazol-3-yl)amino]butanoic acid is Cc1cc(C)n(CCN(CCCCc2ccc3c(n2)NCCC3)CC[C@H](Nc2nn(C)c3ccccc23)C(=O)O)n1.

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

The InChIKey is IBNVYRQDMQRXMZ-MHZLTWQESA-N. The full InChI is InChI=1S/C31H42N8O2/c1-22-21-23(2)39(35-22)20-19-38(17-7-6-10-25-14-13-24-9-8-16-32-29(24)33-25)18-15-27(31(40)41)34-30-26-11-4-5-12-28(26)37(3)36-30/h4-5,11-14,21,27H,6-10,15-20H2,1-3H3,(H,32,33)(H,34,36)(H,40,41)/t27-/m0/s1.

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

(2S)-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylindazol-3-yl)amino]butanoic acid has a molecular weight of 558.73 g/mol, XLogP of 4.42, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylindazol-3-yl)amino]butanoic acid is sourced from PubChem (CID 139467818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).