4-[4-[[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,2-dihydro-[1,3,2]diazaphospholo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid

C23H29N8O4P — CID 144742968

About 4-[4-[[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,2-dihydro-[1,3,2]diazaphospholo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid

4-[4-[[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,2-dihydro-[1,3,2]diazaphospholo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid (PubChem CID 144742968) has the molecular formula C23H29N8O4P and a molecular weight of 512.51 g/mol. Its IUPAC name is 4-[4-[[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,2-dihydro-[1,3,2]diazaphospholo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-[[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,2-dihydro-[1,3,2]diazaphospholo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid
• PubChem CID: 144742968
• Molecular Formula: C23H29N8O4P
• Molecular Weight: 512.51 g/mol
• Exact Mass: 512.20
• IUPAC Name: 4-[4-[[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,2-dihydro-[1,3,2]diazaphospholo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid
• SMILES: CC(C)(C)OC(=O)NCc1ccc(N2PNc3cnc(Nc4cnn(CCCC(=O)O)c4)nc32)cc1
• InChI: InChI=1S/C23H29N8O4P/c1-23(2,3)35-22(34)25-11-15-6-8-17(9-7-15)31-20-18(29-36-31)13-24-21(28-20)27-16-12-26-30(14-16)10-4-5-19(32)33/h6-9,12-14,29,36H,4-5,10-11H2,1-3H3,(H,25,34)(H,32,33)(H,24,27,28)
• InChIKey: XVHZSDQVZNXSKL-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 146.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.51
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,2-dihydro-[1,3,2]diazaphospholo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid?

The IUPAC name of 4-[4-[[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,2-dihydro-[1,3,2]diazaphospholo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid (CID 144742968) is 4-[4-[[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,2-dihydro-[1,3,2]diazaphospholo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid.

What is the SMILES notation for 4-[4-[[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,2-dihydro-[1,3,2]diazaphospholo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid?

The canonical SMILES for 4-[4-[[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,2-dihydro-[1,3,2]diazaphospholo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid is CC(C)(C)OC(=O)NCc1ccc(N2PNc3cnc(Nc4cnn(CCCC(=O)O)c4)nc32)cc1.

What is the InChIKey of 4-[4-[[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,2-dihydro-[1,3,2]diazaphospholo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid?

The InChIKey is XVHZSDQVZNXSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N8O4P/c1-23(2,3)35-22(34)25-11-15-6-8-17(9-7-15)31-20-18(29-36-31)13-24-21(28-20)27-16-12-26-30(14-16)10-4-5-19(32)33/h6-9,12-14,29,36H,4-5,10-11H2,1-3H3,(H,25,34)(H,32,33)(H,24,27,28).

What are the key properties of 4-[4-[[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,2-dihydro-[1,3,2]diazaphospholo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid?

4-[4-[[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,2-dihydro-[1,3,2]diazaphospholo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid has a molecular weight of 512.51 g/mol, XLogP of 4.38, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,2-dihydro-[1,3,2]diazaphospholo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 144742968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).