3-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl-(3-methylphenyl)sulfonylamino]propylcarbamic acid

C27H31N5O6S — CID 68886588

About 3-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl-(3-methylphenyl)sulfonylamino]propylcarbamic acid

3-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl-(3-methylphenyl)sulfonylamino]propylcarbamic acid (PubChem CID 68886588) has the molecular formula C27H31N5O6S and a molecular weight of 553.64 g/mol. Its IUPAC name is 3-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl-(3-methylphenyl)sulfonylamino]propylcarbamic acid.

Molecular Properties

• Compound Name: 3-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl-(3-methylphenyl)sulfonylamino]propylcarbamic acid
• PubChem CID: 68886588
• Molecular Formula: C27H31N5O6S
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.20
• IUPAC Name: 3-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl-(3-methylphenyl)sulfonylamino]propylcarbamic acid
• SMILES: CCC(c1nc2onc(C)c2c(=O)n1Cc1ccccc1)N(CCCNC(=O)O)S(=O)(=O)c1cccc(C)c1
• InChI: InChI=1S/C27H31N5O6S/c1-4-22(32(15-9-14-28-27(34)35)39(36,37)21-13-8-10-18(2)16-21)24-29-25-23(19(3)30-38-25)26(33)31(24)17-20-11-6-5-7-12-20/h5-8,10-13,16,22,28H,4,9,14-15,17H2,1-3H3,(H,34,35)
• InChIKey: IYTXAOKNJVFYFP-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 147.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	3.85
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 3-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl-(3-methylphenyl)sulfonylamino]propylcarbamic acid?

The IUPAC name of 3-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl-(3-methylphenyl)sulfonylamino]propylcarbamic acid (CID 68886588) is 3-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl-(3-methylphenyl)sulfonylamino]propylcarbamic acid.

What is the SMILES notation for 3-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl-(3-methylphenyl)sulfonylamino]propylcarbamic acid?

The canonical SMILES for 3-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl-(3-methylphenyl)sulfonylamino]propylcarbamic acid is CCC(c1nc2onc(C)c2c(=O)n1Cc1ccccc1)N(CCCNC(=O)O)S(=O)(=O)c1cccc(C)c1.

What is the InChIKey of 3-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl-(3-methylphenyl)sulfonylamino]propylcarbamic acid?

The InChIKey is IYTXAOKNJVFYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O6S/c1-4-22(32(15-9-14-28-27(34)35)39(36,37)21-13-8-10-18(2)16-21)24-29-25-23(19(3)30-38-25)26(33)31(24)17-20-11-6-5-7-12-20/h5-8,10-13,16,22,28H,4,9,14-15,17H2,1-3H3,(H,34,35).

What are the key properties of 3-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl-(3-methylphenyl)sulfonylamino]propylcarbamic acid?

3-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl-(3-methylphenyl)sulfonylamino]propylcarbamic acid has a molecular weight of 553.64 g/mol, XLogP of 3.85, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl-(3-methylphenyl)sulfonylamino]propylcarbamic acid is sourced from PubChem (CID 68886588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).