(2S)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-(3-pyridin-4-ylpropoxy)butanoic acid

C32H41N7O4 — CID 58149637

About (2S)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-(3-pyridin-4-ylpropoxy)butanoic acid

(2S)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-(3-pyridin-4-ylpropoxy)butanoic acid (PubChem CID 58149637) has the molecular formula C32H41N7O4 and a molecular weight of 587.73 g/mol. Its IUPAC name is (2S)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-(3-pyridin-4-ylpropoxy)butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-(3-pyridin-4-ylpropoxy)butanoic acid
• PubChem CID: 58149637
• Molecular Formula: C32H41N7O4
• Molecular Weight: 587.73 g/mol
• Exact Mass: 587.32
• IUPAC Name: (2S)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-(3-pyridin-4-ylpropoxy)butanoic acid
• SMILES: Cc1nc(NC[C@H](CC(=O)OCCCc2ccncc2)C(=O)O)c(C)c(N2CCC(c3ccc4c(n3)NCCC4)CC2)n1
• InChI: InChI=1S/C32H41N7O4/c1-21-29(35-20-26(32(41)42)19-28(40)43-18-4-5-23-9-14-33-15-10-23)36-22(2)37-31(21)39-16-11-24(12-17-39)27-8-7-25-6-3-13-34-30(25)38-27/h7-10,14-15,24,26H,3-6,11-13,16-20H2,1-2H3,(H,34,38)(H,41,42)(H,35,36,37)/t26-/m0/s1
• InChIKey: OJULVZCKJKERRG-SANMLTNESA-N
• XLogP: 4.30
• TPSA: 142.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.73
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-(3-pyridin-4-ylpropoxy)butanoic acid?

The IUPAC name of (2S)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-(3-pyridin-4-ylpropoxy)butanoic acid (CID 58149637) is (2S)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-(3-pyridin-4-ylpropoxy)butanoic acid.

What is the SMILES notation for (2S)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-(3-pyridin-4-ylpropoxy)butanoic acid?

The canonical SMILES for (2S)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-(3-pyridin-4-ylpropoxy)butanoic acid is Cc1nc(NC[C@H](CC(=O)OCCCc2ccncc2)C(=O)O)c(C)c(N2CCC(c3ccc4c(n3)NCCC4)CC2)n1.

What is the InChIKey of (2S)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-(3-pyridin-4-ylpropoxy)butanoic acid?

The InChIKey is OJULVZCKJKERRG-SANMLTNESA-N. The full InChI is InChI=1S/C32H41N7O4/c1-21-29(35-20-26(32(41)42)19-28(40)43-18-4-5-23-9-14-33-15-10-23)36-22(2)37-31(21)39-16-11-24(12-17-39)27-8-7-25-6-3-13-34-30(25)38-27/h7-10,14-15,24,26H,3-6,11-13,16-20H2,1-2H3,(H,34,38)(H,41,42)(H,35,36,37)/t26-/m0/s1.

What are the key properties of (2S)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-(3-pyridin-4-ylpropoxy)butanoic acid?

(2S)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-(3-pyridin-4-ylpropoxy)butanoic acid has a molecular weight of 587.73 g/mol, XLogP of 4.30, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-(3-pyridin-4-ylpropoxy)butanoic acid is sourced from PubChem (CID 58149637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).