phenyl 4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoate

C26H32N8O4 — CID 91162824

About phenyl 4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoate

phenyl 4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoate (PubChem CID 91162824) has the molecular formula C26H32N8O4 and a molecular weight of 520.59 g/mol. Its IUPAC name is phenyl 4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoate.

Molecular Properties

• Compound Name: phenyl 4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoate
• PubChem CID: 91162824
• Molecular Formula: C26H32N8O4
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.25
• IUPAC Name: phenyl 4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoate
• SMILES: N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)Oc4ccccc4)c(O)c3)nc(N3CCC[C@@H](O)C3)n2)C1
• InChI: InChI=1S/C26H32N8O4/c27-16-11-17(28)14-34(13-16)26-31-24(30-25(32-26)33-10-4-5-19(35)15-33)29-18-8-9-21(22(36)12-18)23(37)38-20-6-2-1-3-7-20/h1-3,6-9,12,16-17,19,35-36H,4-5,10-11,13-15,27-28H2,(H,29,30,31,32)/t16-,17+,19-/m1/s1
• InChIKey: MMWDZHLCOROTMX-ZIFCJYIRSA-N
• XLogP: 1.37
• TPSA: 175.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoate?

The IUPAC name of phenyl 4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoate (CID 91162824) is phenyl 4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoate.

What is the SMILES notation for phenyl 4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoate?

The canonical SMILES for phenyl 4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoate is N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)Oc4ccccc4)c(O)c3)nc(N3CCC[C@@H](O)C3)n2)C1.

What is the InChIKey of phenyl 4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoate?

The InChIKey is MMWDZHLCOROTMX-ZIFCJYIRSA-N. The full InChI is InChI=1S/C26H32N8O4/c27-16-11-17(28)14-34(13-16)26-31-24(30-25(32-26)33-10-4-5-19(35)15-33)29-18-8-9-21(22(36)12-18)23(37)38-20-6-2-1-3-7-20/h1-3,6-9,12,16-17,19,35-36H,4-5,10-11,13-15,27-28H2,(H,29,30,31,32)/t16-,17+,19-/m1/s1.

What are the key properties of phenyl 4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoate?

phenyl 4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoate has a molecular weight of 520.59 g/mol, XLogP of 1.37, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoate is sourced from PubChem (CID 91162824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).