hepta-1,3,5-triyne;3-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid

C33H28N4O4S — CID 158726369

About hepta-1,3,5-triyne;3-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid

hepta-1,3,5-triyne;3-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid (PubChem CID 158726369) has the molecular formula C33H28N4O4S and a molecular weight of 576.68 g/mol. Its IUPAC name is hepta-1,3,5-triyne;3-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: hepta-1,3,5-triyne;3-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid
• PubChem CID: 158726369
• Molecular Formula: C33H28N4O4S
• Molecular Weight: 576.68 g/mol
• Exact Mass: 576.18
• IUPAC Name: hepta-1,3,5-triyne;3-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid
• SMILES: C#CC#CC#CC.O=C(O)CCc1cccc(CN(Cc2ccc(-c3cncnc3)cc2)S(=O)(=O)c2ccccn2)c1
• InChI: InChI=1S/C26H24N4O4S.C7H4/c31-26(32)12-9-20-4-3-5-22(14-20)18-30(35(33,34)25-6-1-2-13-29-25)17-21-7-10-23(11-8-21)24-15-27-19-28-16-24;1-3-5-7-6-4-2/h1-8,10-11,13-16,19H,9,12,17-18H2,(H,31,32);1H,2H3
• InChIKey: IKNXYZFPNOSDEN-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 113.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.68
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hepta-1,3,5-triyne;3-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid?

The IUPAC name of hepta-1,3,5-triyne;3-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid (CID 158726369) is hepta-1,3,5-triyne;3-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid.

What is the SMILES notation for hepta-1,3,5-triyne;3-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid?

The canonical SMILES for hepta-1,3,5-triyne;3-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid is C#CC#CC#CC.O=C(O)CCc1cccc(CN(Cc2ccc(-c3cncnc3)cc2)S(=O)(=O)c2ccccn2)c1.

What is the InChIKey of hepta-1,3,5-triyne;3-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid?

The InChIKey is IKNXYZFPNOSDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4S.C7H4/c31-26(32)12-9-20-4-3-5-22(14-20)18-30(35(33,34)25-6-1-2-13-29-25)17-21-7-10-23(11-8-21)24-15-27-19-28-16-24;1-3-5-7-6-4-2/h1-8,10-11,13-16,19H,9,12,17-18H2,(H,31,32);1H,2H3.

What are the key properties of hepta-1,3,5-triyne;3-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid?

hepta-1,3,5-triyne;3-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid has a molecular weight of 576.68 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for hepta-1,3,5-triyne;3-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 158726369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).