N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2,3-dihydroxybenzamide

C26H35N11O3 — CID 11421464

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

N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2,3-dihydroxybenzamide (PubChem CID 11421464) has the molecular formula C26H35N11O3 and a molecular weight of 549.64 g/mol. Its IUPAC name is N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2,3-dihydroxybenzamide.

Molecular Properties

• Compound Name: N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2,3-dihydroxybenzamide
• PubChem CID: 11421464
• Molecular Formula: C26H35N11O3
• Molecular Weight: 549.64 g/mol
• Exact Mass: 549.29
• IUPAC Name: N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2,3-dihydroxybenzamide
• SMILES: N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4cccc(O)c4O)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
• InChI: InChI=1S/C26H35N11O3/c27-14-8-15(28)11-36(10-14)25-33-24(34-26(35-25)37-12-16(29)9-17(30)13-37)32-19-6-4-18(5-7-19)31-23(40)20-2-1-3-21(38)22(20)39/h1-7,14-17,38-39H,8-13,27-30H2,(H,31,40)(H,32,33,34,35)/t14-,15+,16-,17+
• InChIKey: KMDCDFWMSCCRDK-WNKDZCFJSA-N
• XLogP: 0.01
• TPSA: 230.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	549.64
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2,3-dihydroxybenzamide (CID 11421464) is N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2,3-dihydroxybenzamide.

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

The canonical SMILES for N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2,3-dihydroxybenzamide is N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4cccc(O)c4O)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1.

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

The InChIKey is KMDCDFWMSCCRDK-WNKDZCFJSA-N. The full InChI is InChI=1S/C26H35N11O3/c27-14-8-15(28)11-36(10-14)25-33-24(34-26(35-25)37-12-16(29)9-17(30)13-37)32-19-6-4-18(5-7-19)31-23(40)20-2-1-3-21(38)22(20)39/h1-7,14-17,38-39H,8-13,27-30H2,(H,31,40)(H,32,33,34,35)/t14-,15+,16-,17+.

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

N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2,3-dihydroxybenzamide has a molecular weight of 549.64 g/mol, XLogP of 0.01, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-2,3-dihydroxybenzamide is sourced from PubChem (CID 11421464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).