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

C32H43N7O2 — CID 139481186

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-methylindol-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-methylindol-3-yl)amino]butanoic acid (PubChem CID 139481186) has the molecular formula C32H43N7O2 and a molecular weight of 557.74 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-methylindol-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-methylindol-3-yl)amino]butanoic acid
• PubChem CID: 139481186
• Molecular Formula: C32H43N7O2
• Molecular Weight: 557.74 g/mol
• Exact Mass: 557.35
• 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-methylindol-3-yl)amino]butanoic acid
• SMILES: Cc1cc(C)n(CCN(CCCCc2ccc3c(n2)NCCC3)CC[C@H](Nc2cn(C)c3ccccc23)C(=O)O)n1
• InChI: InChI=1S/C32H43N7O2/c1-23-21-24(2)39(36-23)20-19-38(17-7-6-10-26-14-13-25-9-8-16-33-31(25)34-26)18-15-28(32(40)41)35-29-22-37(3)30-12-5-4-11-27(29)30/h4-5,11-14,21-22,28,35H,6-10,15-20H2,1-3H3,(H,33,34)(H,40,41)/t28-/m0/s1
• InChIKey: SEUZHKDZNOFFMP-NDEPHWFRSA-N
• XLogP: 5.03
• TPSA: 100.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.74
LogP ≤ 5	5.03
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-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylindol-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-methylindol-3-yl)amino]butanoic acid (CID 139481186) 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-methylindol-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-methylindol-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-methylindol-3-yl)amino]butanoic acid is Cc1cc(C)n(CCN(CCCCc2ccc3c(n2)NCCC3)CC[C@H](Nc2cn(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-methylindol-3-yl)amino]butanoic acid?

The InChIKey is SEUZHKDZNOFFMP-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H43N7O2/c1-23-21-24(2)39(36-23)20-19-38(17-7-6-10-26-14-13-25-9-8-16-33-31(25)34-26)18-15-28(32(40)41)35-29-22-37(3)30-12-5-4-11-27(29)30/h4-5,11-14,21-22,28,35H,6-10,15-20H2,1-3H3,(H,33,34)(H,40,41)/t28-/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-methylindol-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-methylindol-3-yl)amino]butanoic acid has a molecular weight of 557.74 g/mol, XLogP of 5.03, 14 rotatable bonds, 3 hydrogen bond donors, and 8 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-methylindol-3-yl)amino]butanoic acid is sourced from PubChem (CID 139481186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).