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

C30H36ClN5O6S — CID 91539895

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

3-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl-(4-chlorophenyl)sulfonylamino]propyl-tert-butylcarbamic acid (PubChem CID 91539895) has the molecular formula C30H36ClN5O6S and a molecular weight of 630.17 g/mol. Its IUPAC name is 3-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl-(4-chlorophenyl)sulfonylamino]propyl-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: 3-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl-(4-chlorophenyl)sulfonylamino]propyl-tert-butylcarbamic acid
• PubChem CID: 91539895
• Molecular Formula: C30H36ClN5O6S
• Molecular Weight: 630.17 g/mol
• Exact Mass: 629.21
• IUPAC Name: 3-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl-(4-chlorophenyl)sulfonylamino]propyl-tert-butylcarbamic acid
• SMILES: CCC(c1nc2onc(C)c2c(=O)n1Cc1ccccc1)N(CCCN(C(=O)O)C(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C30H36ClN5O6S/c1-6-24(26-32-27-25(20(2)33-42-27)28(37)34(26)19-21-11-8-7-9-12-21)36(18-10-17-35(29(38)39)30(3,4)5)43(40,41)23-15-13-22(31)14-16-23/h7-9,11-16,24H,6,10,17-19H2,1-5H3,(H,38,39)
• InChIKey: ARBBYXXVQOFSHO-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 138.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.17
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(4-chlorophenyl)sulfonylamino]propyl-tert-butylcarbamic acid?

The IUPAC name of 3-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl-(4-chlorophenyl)sulfonylamino]propyl-tert-butylcarbamic acid (CID 91539895) is 3-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl-(4-chlorophenyl)sulfonylamino]propyl-tert-butylcarbamic 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-(4-chlorophenyl)sulfonylamino]propyl-tert-butylcarbamic acid?

The canonical SMILES for 3-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl-(4-chlorophenyl)sulfonylamino]propyl-tert-butylcarbamic acid is CCC(c1nc2onc(C)c2c(=O)n1Cc1ccccc1)N(CCCN(C(=O)O)C(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1.

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

The InChIKey is ARBBYXXVQOFSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN5O6S/c1-6-24(26-32-27-25(20(2)33-42-27)28(37)34(26)19-21-11-8-7-9-12-21)36(18-10-17-35(29(38)39)30(3,4)5)43(40,41)23-15-13-22(31)14-16-23/h7-9,11-16,24H,6,10,17-19H2,1-5H3,(H,38,39).

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

3-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl-(4-chlorophenyl)sulfonylamino]propyl-tert-butylcarbamic acid has a molecular weight of 630.17 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 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-(4-chlorophenyl)sulfonylamino]propyl-tert-butylcarbamic acid is sourced from PubChem (CID 91539895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).