tert-butyl 3-[(2S)-3-[3-[3-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]-5-(trifluoromethyl)anilino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate

C45H66F3N3O8 — CID 170083357

About tert-butyl 3-[(2S)-3-[3-[3-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]-5-(trifluoromethyl)anilino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[(2S)-3-[3-[3-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]-5-(trifluoromethyl)anilino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate (PubChem CID 170083357) has the molecular formula C45H66F3N3O8 and a molecular weight of 834.03 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-3-[3-[3-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]-5-(trifluoromethyl)anilino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(2S)-3-[3-[3-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]-5-(trifluoromethyl)anilino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 170083357
• Molecular Formula: C45H66F3N3O8
• Molecular Weight: 834.03 g/mol
• Exact Mass: 833.48
• IUPAC Name: tert-butyl 3-[(2S)-3-[3-[3-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]-5-(trifluoromethyl)anilino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
• SMILES: CN(CCCC(Cc1cc(Nc2cccc(C[C@H](C(=O)OC(C)(C)C)C3CCN(C(=O)OC(C)(C)C)C3)c2)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C45H66F3N3O8/c1-41(2,3)56-37(52)31(17-15-20-50(13)39(54)58-43(7,8)9)22-30-23-33(45(46,47)48)27-35(25-30)49-34-18-14-16-29(24-34)26-36(38(53)57-42(4,5)6)32-19-21-51(28-32)40(55)59-44(10,11)12/h14,16,18,23-25,27,31-32,36,49H,15,17,19-22,26,28H2,1-13H3/t31?,32?,36-/m0/s1
• InChIKey: LSKNOCJHSMEESQ-RTRHYIFRSA-N
• XLogP: 10.35
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.03
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-3-[3-[3-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]-5-(trifluoromethyl)anilino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[(2S)-3-[3-[3-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]-5-(trifluoromethyl)anilino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate (CID 170083357) is tert-butyl 3-[(2S)-3-[3-[3-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]-5-(trifluoromethyl)anilino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[(2S)-3-[3-[3-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]-5-(trifluoromethyl)anilino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[(2S)-3-[3-[3-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]-5-(trifluoromethyl)anilino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate is CN(CCCC(Cc1cc(Nc2cccc(C[C@H](C(=O)OC(C)(C)C)C3CCN(C(=O)OC(C)(C)C)C3)c2)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-[(2S)-3-[3-[3-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]-5-(trifluoromethyl)anilino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is LSKNOCJHSMEESQ-RTRHYIFRSA-N. The full InChI is InChI=1S/C45H66F3N3O8/c1-41(2,3)56-37(52)31(17-15-20-50(13)39(54)58-43(7,8)9)22-30-23-33(45(46,47)48)27-35(25-30)49-34-18-14-16-29(24-34)26-36(38(53)57-42(4,5)6)32-19-21-51(28-32)40(55)59-44(10,11)12/h14,16,18,23-25,27,31-32,36,49H,15,17,19-22,26,28H2,1-13H3/t31?,32?,36-/m0/s1.

What are the key properties of tert-butyl 3-[(2S)-3-[3-[3-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]-5-(trifluoromethyl)anilino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?

tert-butyl 3-[(2S)-3-[3-[3-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]-5-(trifluoromethyl)anilino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 834.03 g/mol, XLogP of 10.35, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2S)-3-[3-[3-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]-5-(trifluoromethyl)anilino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170083357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).