N-[(5R)-5-acetyl-9-(1H-imidazol-5-yl)-7-oxononyl]-4-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylbutanamide

C37H62N6O6S — CID 159482002

About N-[(5R)-5-acetyl-9-(1H-imidazol-5-yl)-7-oxononyl]-4-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylbutanamide

N-[(5R)-5-acetyl-9-(1H-imidazol-5-yl)-7-oxononyl]-4-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylbutanamide (PubChem CID 159482002) has the molecular formula C37H62N6O6S and a molecular weight of 719.01 g/mol. Its IUPAC name is N-[(5R)-5-acetyl-9-(1H-imidazol-5-yl)-7-oxononyl]-4-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylbutanamide.

Molecular Properties

• Compound Name: N-[(5R)-5-acetyl-9-(1H-imidazol-5-yl)-7-oxononyl]-4-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylbutanamide
• PubChem CID: 159482002
• Molecular Formula: C37H62N6O6S
• Molecular Weight: 719.01 g/mol
• Exact Mass: 718.45
• IUPAC Name: N-[(5R)-5-acetyl-9-(1H-imidazol-5-yl)-7-oxononyl]-4-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylbutanamide
• SMILES: CC(=O)[C@H](CCCCNC(=O)CCCS(=O)(=O)CC(=O)CCCCCCCCCCCCCCCC1=NN=NC1)CC(=O)CCc1cnc[nH]1
• InChI: InChI=1S/C37H62N6O6S/c1-31(44)32(26-35(45)23-22-33-27-38-30-40-33)18-15-16-24-39-37(47)21-17-25-50(48,49)29-36(46)20-14-12-10-8-6-4-2-3-5-7-9-11-13-19-34-28-41-43-42-34/h27,30,32H,2-26,28-29H2,1H3,(H,38,40)(H,39,47)/t32-/m1/s1
• InChIKey: NRNUPSPQBHKEPW-JGCGQSQUSA-N
• XLogP: 7.23
• TPSA: 180.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 33
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.01
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-5-acetyl-9-(1H-imidazol-5-yl)-7-oxononyl]-4-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylbutanamide?

The IUPAC name of N-[(5R)-5-acetyl-9-(1H-imidazol-5-yl)-7-oxononyl]-4-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylbutanamide (CID 159482002) is N-[(5R)-5-acetyl-9-(1H-imidazol-5-yl)-7-oxononyl]-4-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylbutanamide.

What is the SMILES notation for N-[(5R)-5-acetyl-9-(1H-imidazol-5-yl)-7-oxononyl]-4-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylbutanamide?

The canonical SMILES for N-[(5R)-5-acetyl-9-(1H-imidazol-5-yl)-7-oxononyl]-4-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylbutanamide is CC(=O)[C@H](CCCCNC(=O)CCCS(=O)(=O)CC(=O)CCCCCCCCCCCCCCCC1=NN=NC1)CC(=O)CCc1cnc[nH]1.

What is the InChIKey of N-[(5R)-5-acetyl-9-(1H-imidazol-5-yl)-7-oxononyl]-4-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylbutanamide?

The InChIKey is NRNUPSPQBHKEPW-JGCGQSQUSA-N. The full InChI is InChI=1S/C37H62N6O6S/c1-31(44)32(26-35(45)23-22-33-27-38-30-40-33)18-15-16-24-39-37(47)21-17-25-50(48,49)29-36(46)20-14-12-10-8-6-4-2-3-5-7-9-11-13-19-34-28-41-43-42-34/h27,30,32H,2-26,28-29H2,1H3,(H,38,40)(H,39,47)/t32-/m1/s1.

What are the key properties of N-[(5R)-5-acetyl-9-(1H-imidazol-5-yl)-7-oxononyl]-4-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylbutanamide?

N-[(5R)-5-acetyl-9-(1H-imidazol-5-yl)-7-oxononyl]-4-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylbutanamide has a molecular weight of 719.01 g/mol, XLogP of 7.23, 33 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R)-5-acetyl-9-(1H-imidazol-5-yl)-7-oxononyl]-4-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylbutanamide is sourced from PubChem (CID 159482002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).