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

C29H39N5O5 — CID 90720243

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

3-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl-(cyclobutanecarbonyl)amino]propyl-tert-butylcarbamic acid (PubChem CID 90720243) has the molecular formula C29H39N5O5 and a molecular weight of 537.66 g/mol. Its IUPAC name is 3-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl-(cyclobutanecarbonyl)amino]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-(cyclobutanecarbonyl)amino]propyl-tert-butylcarbamic acid
• PubChem CID: 90720243
• Molecular Formula: C29H39N5O5
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.30
• IUPAC Name: 3-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl-(cyclobutanecarbonyl)amino]propyl-tert-butylcarbamic acid
• SMILES: CCC(c1nc2onc(C)c2c(=O)n1Cc1ccccc1)N(CCCN(C(=O)O)C(C)(C)C)C(=O)C1CCC1
• InChI: InChI=1S/C29H39N5O5/c1-6-22(32(26(35)21-14-10-15-21)16-11-17-34(28(37)38)29(3,4)5)24-30-25-23(19(2)31-39-25)27(36)33(24)18-20-12-8-7-9-13-20/h7-9,12-13,21-22H,6,10-11,14-18H2,1-5H3,(H,37,38)
• InChIKey: IOLIEJFUUNPZGP-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 121.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(cyclobutanecarbonyl)amino]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-(cyclobutanecarbonyl)amino]propyl-tert-butylcarbamic acid (CID 90720243) is 3-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl-(cyclobutanecarbonyl)amino]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-(cyclobutanecarbonyl)amino]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-(cyclobutanecarbonyl)amino]propyl-tert-butylcarbamic acid is CCC(c1nc2onc(C)c2c(=O)n1Cc1ccccc1)N(CCCN(C(=O)O)C(C)(C)C)C(=O)C1CCC1.

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

The InChIKey is IOLIEJFUUNPZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O5/c1-6-22(32(26(35)21-14-10-15-21)16-11-17-34(28(37)38)29(3,4)5)24-30-25-23(19(2)31-39-25)27(36)33(24)18-20-12-8-7-9-13-20/h7-9,12-13,21-22H,6,10-11,14-18H2,1-5H3,(H,37,38).

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

3-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl-(cyclobutanecarbonyl)amino]propyl-tert-butylcarbamic acid has a molecular weight of 537.66 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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-(cyclobutanecarbonyl)amino]propyl-tert-butylcarbamic acid is sourced from PubChem (CID 90720243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).