(2S)-2-[[4-[[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid

C26H38N6O5 — CID 24985888

About (2S)-2-[[4-[[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid

(2S)-2-[[4-[[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid (PubChem CID 24985888) has the molecular formula C26H38N6O5 and a molecular weight of 514.63 g/mol. Its IUPAC name is (2S)-2-[[4-[[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
• PubChem CID: 24985888
• Molecular Formula: C26H38N6O5
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.29
• IUPAC Name: (2S)-2-[[4-[[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
• SMILES: CC(C)(C)OC[C@H](NCc1ccc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)cc1)C(=O)O
• InChI: InChI=1S/C26H38N6O5/c1-26(2,3)37-17-22(24(34)35)28-14-19-6-4-18(5-7-19)12-27-13-20-8-10-32(11-9-20)25-29-15-21(16-30-25)23(33)31-36/h4-7,15-16,20,22,27-28,36H,8-14,17H2,1-3H3,(H,31,33)(H,34,35)/t22-/m0/s1
• InChIKey: ICSSSESRAUFLCW-QFIPXVFZSA-N
• XLogP: 1.96
• TPSA: 148.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?

The IUPAC name of (2S)-2-[[4-[[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid (CID 24985888) is (2S)-2-[[4-[[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid.

What is the SMILES notation for (2S)-2-[[4-[[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?

The canonical SMILES for (2S)-2-[[4-[[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid is CC(C)(C)OC[C@H](NCc1ccc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[4-[[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?

The InChIKey is ICSSSESRAUFLCW-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H38N6O5/c1-26(2,3)37-17-22(24(34)35)28-14-19-6-4-18(5-7-19)12-27-13-20-8-10-32(11-9-20)25-29-15-21(16-30-25)23(33)31-36/h4-7,15-16,20,22,27-28,36H,8-14,17H2,1-3H3,(H,31,33)(H,34,35)/t22-/m0/s1.

What are the key properties of (2S)-2-[[4-[[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?

(2S)-2-[[4-[[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid has a molecular weight of 514.63 g/mol, XLogP of 1.96, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid is sourced from PubChem (CID 24985888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).