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

C30H46ClN13O3S — CID 159194858

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

N-[4-[[2-amino-4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]sulfamoyl]phenyl]pentanamide;hydrochloride (PubChem CID 159194858) has the molecular formula C30H46ClN13O3S and a molecular weight of 704.31 g/mol. Its IUPAC name is N-[4-[[2-amino-4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]sulfamoyl]phenyl]pentanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[4-[[2-amino-4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]sulfamoyl]phenyl]pentanamide;hydrochloride
• PubChem CID: 159194858
• Molecular Formula: C30H46ClN13O3S
• Molecular Weight: 704.31 g/mol
• Exact Mass: 703.33
• IUPAC Name: N-[4-[[2-amino-4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]sulfamoyl]phenyl]pentanamide;hydrochloride
• SMILES: CCCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Nc3nc(N4C[C@H](N)C[C@H](N)C4)nc(N4C[C@H](N)C[C@H](N)C4)n3)cc2N)cc1.Cl
• InChI: InChI=1S/C30H45N13O3S.ClH/c1-2-3-4-27(44)36-22-5-8-24(9-6-22)47(45,46)41-26-10-7-23(13-25(26)35)37-28-38-29(42-14-18(31)11-19(32)15-42)40-30(39-28)43-16-20(33)12-21(34)17-43;/h5-10,13,18-21,41H,2-4,11-12,14-17,31-35H2,1H3,(H,36,44)(H,37,38,39,40);1H/t18-,19+,20-,21+
• InChIKey: BNBHZQUOFMJGEO-FZPKMPHISA-N
• XLogP: 1.28
• TPSA: 262.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.31
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[[2-amino-4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]sulfamoyl]phenyl]pentanamide;hydrochloride (CID 159194858) is N-[4-[[2-amino-4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]sulfamoyl]phenyl]pentanamide;hydrochloride.

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

The canonical SMILES for N-[4-[[2-amino-4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]sulfamoyl]phenyl]pentanamide;hydrochloride is CCCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Nc3nc(N4C[C@H](N)C[C@H](N)C4)nc(N4C[C@H](N)C[C@H](N)C4)n3)cc2N)cc1.Cl.

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

The InChIKey is BNBHZQUOFMJGEO-FZPKMPHISA-N. The full InChI is InChI=1S/C30H45N13O3S.ClH/c1-2-3-4-27(44)36-22-5-8-24(9-6-22)47(45,46)41-26-10-7-23(13-25(26)35)37-28-38-29(42-14-18(31)11-19(32)15-42)40-30(39-28)43-16-20(33)12-21(34)17-43;/h5-10,13,18-21,41H,2-4,11-12,14-17,31-35H2,1H3,(H,36,44)(H,37,38,39,40);1H/t18-,19+,20-,21+;.

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

N-[4-[[2-amino-4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]sulfamoyl]phenyl]pentanamide;hydrochloride has a molecular weight of 704.31 g/mol, XLogP of 1.28, 11 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-amino-4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]sulfamoyl]phenyl]pentanamide;hydrochloride is sourced from PubChem (CID 159194858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).