N-[4-[[4-[(2R,4R)-4-amino-2-(aminomethyl)pyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-chlorobenzamide

C26H34ClN11O2 — CID 11433034

About N-[4-[[4-[(2R,4R)-4-amino-2-(aminomethyl)pyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-chlorobenzamide

N-[4-[[4-[(2R,4R)-4-amino-2-(aminomethyl)pyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-chlorobenzamide (PubChem CID 11433034) has the molecular formula C26H34ClN11O2 and a molecular weight of 568.09 g/mol. Its IUPAC name is N-[4-[[4-[(2R,4R)-4-amino-2-(aminomethyl)pyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-chlorobenzamide.

Molecular Properties

• Compound Name: N-[4-[[4-[(2R,4R)-4-amino-2-(aminomethyl)pyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-chlorobenzamide
• PubChem CID: 11433034
• Molecular Formula: C26H34ClN11O2
• Molecular Weight: 568.09 g/mol
• Exact Mass: 567.26
• IUPAC Name: N-[4-[[4-[(2R,4R)-4-amino-2-(aminomethyl)pyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-chlorobenzamide
• SMILES: NC[C@H]1C[C@@H](N)CN1c1nc(Nc2ccc(NC(=O)c3ccc(Cl)cc3)c(O)c2)nc(N2C[C@H](N)C[C@H](N)C2)n1
• InChI: InChI=1S/C26H34ClN11O2/c27-15-3-1-14(2-4-15)23(40)33-21-6-5-19(9-22(21)39)32-24-34-25(37-11-16(29)7-17(30)12-37)36-26(35-24)38-13-18(31)8-20(38)10-28/h1-6,9,16-18,20,39H,7-8,10-13,28-31H2,(H,33,40)(H,32,34,35,36)/t16-,17+,18-,20-/m1/s1
• InChIKey: YKTJJHZENRMKDK-AJYBTWMASA-N
• XLogP: 0.96
• TPSA: 210.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	568.09
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[[4-[(2R,4R)-4-amino-2-(aminomethyl)pyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-chlorobenzamide (CID 11433034) is N-[4-[[4-[(2R,4R)-4-amino-2-(aminomethyl)pyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-chlorobenzamide.

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

The canonical SMILES for N-[4-[[4-[(2R,4R)-4-amino-2-(aminomethyl)pyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-chlorobenzamide is NC[C@H]1C[C@@H](N)CN1c1nc(Nc2ccc(NC(=O)c3ccc(Cl)cc3)c(O)c2)nc(N2C[C@H](N)C[C@H](N)C2)n1.

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

The InChIKey is YKTJJHZENRMKDK-AJYBTWMASA-N. The full InChI is InChI=1S/C26H34ClN11O2/c27-15-3-1-14(2-4-15)23(40)33-21-6-5-19(9-22(21)39)32-24-34-25(37-11-16(29)7-17(30)12-37)36-26(35-24)38-13-18(31)8-20(38)10-28/h1-6,9,16-18,20,39H,7-8,10-13,28-31H2,(H,33,40)(H,32,34,35,36)/t16-,17+,18-,20-/m1/s1.

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

N-[4-[[4-[(2R,4R)-4-amino-2-(aminomethyl)pyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-chlorobenzamide has a molecular weight of 568.09 g/mol, XLogP of 0.96, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[(2R,4R)-4-amino-2-(aminomethyl)pyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-chlorobenzamide is sourced from PubChem (CID 11433034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).