dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate

C45H42F9N7O7 — CID 131734245

About dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate

dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate (PubChem CID 131734245) has the molecular formula C45H42F9N7O7 and a molecular weight of 963.85 g/mol. Its IUPAC name is dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate
• PubChem CID: 131734245
• Molecular Formula: C45H42F9N7O7
• Molecular Weight: 963.85 g/mol
• Exact Mass: 963.30
• IUPAC Name: dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate
• SMILES: Cc1ccn(-c2cc(C(=O)OC(C)(C(F)(F)F)C(F)(F)F)ccc2[C@@H](Oc2cc(N3CCC4(CC3)C[C@@H](C(=O)OCc3ccccc3)N(C(=O)OCc3ccccc3)C4)nc(N)n2)C(F)(F)F)n1
• InChI: InChI=1S/C45H42F9N7O7/c1-27-15-18-61(58-27)32-21-30(37(62)68-41(2,44(49,50)51)45(52,53)54)13-14-31(32)36(43(46,47)48)67-35-22-34(56-39(55)57-35)59-19-16-42(17-20-59)23-33(38(63)65-24-28-9-5-3-6-10-28)60(26-42)40(64)66-25-29-11-7-4-8-12-29/h3-15,18,21-22,33,36H,16-17,19-20,23-26H2,1-2H3,(H2,55,56,57)/t33-,36+/m0/s1
• InChIKey: DJSIEERTTNPHSQ-MSEJLTFDSA-N
• XLogP: 9.02
• TPSA: 164.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.85
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate?

The IUPAC name of dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate (CID 131734245) is dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate.

What is the SMILES notation for dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate?

The canonical SMILES for dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate is Cc1ccn(-c2cc(C(=O)OC(C)(C(F)(F)F)C(F)(F)F)ccc2[C@@H](Oc2cc(N3CCC4(CC3)C[C@@H](C(=O)OCc3ccccc3)N(C(=O)OCc3ccccc3)C4)nc(N)n2)C(F)(F)F)n1.

What is the InChIKey of dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate?

The InChIKey is DJSIEERTTNPHSQ-MSEJLTFDSA-N. The full InChI is InChI=1S/C45H42F9N7O7/c1-27-15-18-61(58-27)32-21-30(37(62)68-41(2,44(49,50)51)45(52,53)54)13-14-31(32)36(43(46,47)48)67-35-22-34(56-39(55)57-35)59-19-16-42(17-20-59)23-33(38(63)65-24-28-9-5-3-6-10-28)60(26-42)40(64)66-25-29-11-7-4-8-12-29/h3-15,18,21-22,33,36H,16-17,19-20,23-26H2,1-2H3,(H2,55,56,57)/t33-,36+/m0/s1.

What are the key properties of dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate?

dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate has a molecular weight of 963.85 g/mol, XLogP of 9.02, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate is sourced from PubChem (CID 131734245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).