ditert-butyl [(2S,3S)-3-[4-[4-[4-[4-[[(3S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxymethyl phosphate

C46H61F2N8O8P — CID 58756609

About ditert-butyl [(2S,3S)-3-[4-[4-[4-[4-[[(3S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxymethyl phosphate

ditert-butyl [(2S,3S)-3-[4-[4-[4-[4-[[(3S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxymethyl phosphate (PubChem CID 58756609) has the molecular formula C46H61F2N8O8P and a molecular weight of 923.01 g/mol. Its IUPAC name is ditert-butyl [(2S,3S)-3-[4-[4-[4-[4-[[(3S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxymethyl phosphate.

Molecular Properties

• Compound Name: ditert-butyl [(2S,3S)-3-[4-[4-[4-[4-[[(3S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxymethyl phosphate
• PubChem CID: 58756609
• Molecular Formula: C46H61F2N8O8P
• Molecular Weight: 923.01 g/mol
• Exact Mass: 922.43
• IUPAC Name: ditert-butyl [(2S,3S)-3-[4-[4-[4-[4-[[(3S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxymethyl phosphate
• SMILES: CC[C@@H]([C@H](C)OCOP(=O)(OC(C)(C)C)OC(C)(C)C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5COC(Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C46H61F2N8O8P/c1-9-42(33(2)60-32-62-65(58,63-44(3,4)5)64-45(6,7)8)56-43(57)55(31-51-56)38-13-11-36(12-14-38)52-20-22-53(23-21-52)37-15-17-39(18-16-37)59-26-34-25-46(61-27-34,28-54-30-49-29-50-54)40-19-10-35(47)24-41(40)48/h10-19,24,29-31,33-34,42H,9,20-23,25-28,32H2,1-8H3/t33-,34-,42-,46?/m0/s1
• InChIKey: NUIQGGGPJNLDHO-FXGJKBKHSA-N
• XLogP: 8.31
• TPSA: 149.46 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.01
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl [(2S,3S)-3-[4-[4-[4-[4-[[(3S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxymethyl phosphate?

The IUPAC name of ditert-butyl [(2S,3S)-3-[4-[4-[4-[4-[[(3S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxymethyl phosphate (CID 58756609) is ditert-butyl [(2S,3S)-3-[4-[4-[4-[4-[[(3S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxymethyl phosphate.

What is the SMILES notation for ditert-butyl [(2S,3S)-3-[4-[4-[4-[4-[[(3S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxymethyl phosphate?

The canonical SMILES for ditert-butyl [(2S,3S)-3-[4-[4-[4-[4-[[(3S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxymethyl phosphate is CC[C@@H]([C@H](C)OCOP(=O)(OC(C)(C)C)OC(C)(C)C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5COC(Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O.

What is the InChIKey of ditert-butyl [(2S,3S)-3-[4-[4-[4-[4-[[(3S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxymethyl phosphate?

The InChIKey is NUIQGGGPJNLDHO-FXGJKBKHSA-N. The full InChI is InChI=1S/C46H61F2N8O8P/c1-9-42(33(2)60-32-62-65(58,63-44(3,4)5)64-45(6,7)8)56-43(57)55(31-51-56)38-13-11-36(12-14-38)52-20-22-53(23-21-52)37-15-17-39(18-16-37)59-26-34-25-46(61-27-34,28-54-30-49-29-50-54)40-19-10-35(47)24-41(40)48/h10-19,24,29-31,33-34,42H,9,20-23,25-28,32H2,1-8H3/t33-,34-,42-,46?/m0/s1.

What are the key properties of ditert-butyl [(2S,3S)-3-[4-[4-[4-[4-[[(3S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxymethyl phosphate?

ditert-butyl [(2S,3S)-3-[4-[4-[4-[4-[[(3S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxymethyl phosphate has a molecular weight of 923.01 g/mol, XLogP of 8.31, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl [(2S,3S)-3-[4-[4-[4-[4-[[(3S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxymethyl phosphate is sourced from PubChem (CID 58756609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).