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

C26H34ClN11O3 — CID 58948877

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

N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-3-chloro-2-hydroxybenzamide (PubChem CID 58948877) has the molecular formula C26H34ClN11O3 and a molecular weight of 584.09 g/mol. Its IUPAC name is N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-3-chloro-2-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-3-chloro-2-hydroxybenzamide
• PubChem CID: 58948877
• Molecular Formula: C26H34ClN11O3
• Molecular Weight: 584.09 g/mol
• Exact Mass: 583.25
• IUPAC Name: N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-3-chloro-2-hydroxybenzamide
• SMILES: N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4cccc(Cl)c4O)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
• InChI: InChI=1S/C26H34ClN11O3/c27-19-3-1-2-18(22(19)40)23(41)33-20-5-4-17(8-21(20)39)32-24-34-25(37-9-13(28)6-14(29)10-37)36-26(35-24)38-11-15(30)7-16(31)12-38/h1-5,8,13-16,39-40H,6-7,9-12,28-31H2,(H,33,41)(H,32,34,35,36)/t13-,14+,15-,16+
• InChIKey: WNJMAVISJDQGKO-GEEKYZPCSA-N
• XLogP: 0.66
• TPSA: 230.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	584.09
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-3-chloro-2-hydroxybenzamide (CID 58948877) is N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-3-chloro-2-hydroxybenzamide.

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

The canonical SMILES for N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-3-chloro-2-hydroxybenzamide is N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4cccc(Cl)c4O)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1.

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

The InChIKey is WNJMAVISJDQGKO-GEEKYZPCSA-N. The full InChI is InChI=1S/C26H34ClN11O3/c27-19-3-1-2-18(22(19)40)23(41)33-20-5-4-17(8-21(20)39)32-24-34-25(37-9-13(28)6-14(29)10-37)36-26(35-24)38-11-15(30)7-16(31)12-38/h1-5,8,13-16,39-40H,6-7,9-12,28-31H2,(H,33,41)(H,32,34,35,36)/t13-,14+,15-,16+.

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

N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-3-chloro-2-hydroxybenzamide has a molecular weight of 584.09 g/mol, XLogP of 0.66, 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[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-3-chloro-2-hydroxybenzamide is sourced from PubChem (CID 58948877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).