4-[7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimido[4,5-d]pyrimidin-1-yl]butanoic acid

C25H36N6O9 — CID 72722849

About 4-[7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimido[4,5-d]pyrimidin-1-yl]butanoic acid

4-[7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimido[4,5-d]pyrimidin-1-yl]butanoic acid (PubChem CID 72722849) has the molecular formula C25H36N6O9 and a molecular weight of 564.60 g/mol. Its IUPAC name is 4-[7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimido[4,5-d]pyrimidin-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimido[4,5-d]pyrimidin-1-yl]butanoic acid
• PubChem CID: 72722849
• Molecular Formula: C25H36N6O9
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.25
• IUPAC Name: 4-[7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimido[4,5-d]pyrimidin-1-yl]butanoic acid
• SMILES: CC(C)(C)OC(=O)Nc1nc(=O)n(CCCC(=O)O)c2nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc12
• InChI: InChI=1S/C25H36N6O9/c1-23(2,3)38-20(35)28-16-14-13-26-18(29-17(14)30(19(34)27-16)12-10-11-15(32)33)31(21(36)39-24(4,5)6)22(37)40-25(7,8)9/h13H,10-12H2,1-9H3,(H,32,33)(H,27,28,34,35)
• InChIKey: WJINTAKLAZXUHI-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 192.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.60
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimido[4,5-d]pyrimidin-1-yl]butanoic acid?

The IUPAC name of 4-[7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimido[4,5-d]pyrimidin-1-yl]butanoic acid (CID 72722849) is 4-[7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimido[4,5-d]pyrimidin-1-yl]butanoic acid.

What is the SMILES notation for 4-[7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimido[4,5-d]pyrimidin-1-yl]butanoic acid?

The canonical SMILES for 4-[7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimido[4,5-d]pyrimidin-1-yl]butanoic acid is CC(C)(C)OC(=O)Nc1nc(=O)n(CCCC(=O)O)c2nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc12.

What is the InChIKey of 4-[7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimido[4,5-d]pyrimidin-1-yl]butanoic acid?

The InChIKey is WJINTAKLAZXUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O9/c1-23(2,3)38-20(35)28-16-14-13-26-18(29-17(14)30(19(34)27-16)12-10-11-15(32)33)31(21(36)39-24(4,5)6)22(37)40-25(7,8)9/h13H,10-12H2,1-9H3,(H,32,33)(H,27,28,34,35).

What are the key properties of 4-[7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimido[4,5-d]pyrimidin-1-yl]butanoic acid?

4-[7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimido[4,5-d]pyrimidin-1-yl]butanoic acid has a molecular weight of 564.60 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimido[4,5-d]pyrimidin-1-yl]butanoic acid is sourced from PubChem (CID 72722849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).