pentan-3-yl [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate

C28H31N3O7S — CID 67749243

About pentan-3-yl [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate

pentan-3-yl [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate (PubChem CID 67749243) has the molecular formula C28H31N3O7S and a molecular weight of 553.64 g/mol. Its IUPAC name is pentan-3-yl [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate.

Molecular Properties

• Compound Name: pentan-3-yl [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
• PubChem CID: 67749243
• Molecular Formula: C28H31N3O7S
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.19
• IUPAC Name: pentan-3-yl [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
• SMILES: CCC(CC)OC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(C(=O)NCCCc3ccccc3)cc2)cn1
• InChI: InChI=1S/C28H31N3O7S/c1-3-23(4-2)37-28(34)38-25-17-14-22(19-30-25)27(33)31-39(35,36)24-15-12-21(13-16-24)26(32)29-18-8-11-20-9-6-5-7-10-20/h5-7,9-10,12-17,19,23H,3-4,8,11,18H2,1-2H3,(H,29,32)(H,31,33)
• InChIKey: YUMSWVVEBQSDNH-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 140.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pentan-3-yl [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate?

The IUPAC name of pentan-3-yl [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate (CID 67749243) is pentan-3-yl [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate.

What is the SMILES notation for pentan-3-yl [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate?

The canonical SMILES for pentan-3-yl [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate is CCC(CC)OC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(C(=O)NCCCc3ccccc3)cc2)cn1.

What is the InChIKey of pentan-3-yl [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate?

The InChIKey is YUMSWVVEBQSDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O7S/c1-3-23(4-2)37-28(34)38-25-17-14-22(19-30-25)27(33)31-39(35,36)24-15-12-21(13-16-24)26(32)29-18-8-11-20-9-6-5-7-10-20/h5-7,9-10,12-17,19,23H,3-4,8,11,18H2,1-2H3,(H,29,32)(H,31,33).

What are the key properties of pentan-3-yl [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate?

pentan-3-yl [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate has a molecular weight of 553.64 g/mol, XLogP of 4.27, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for pentan-3-yl [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate is sourced from PubChem (CID 67749243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).