tert-butyl (3S,4S)-3-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethylamino]pyrrolidine-1-carboxylate

C36H52F3N5O6 — CID 25208264

IUPACtert-butyl (3S,4S)-3-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethylamino]pyrrolidine-1-carboxylate
SMILESCc1cc(C[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2NCCN(Cc2cccc(C(F)(F)F)c2)C(=O)OC(C)(C)C)nc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C36H52F3N5O6/c1-23-16-27(41-29(17-23)42-30(45)48-33(2,3)4)19-25-21-44(32(47)50-35(8,9)10)22-28(25)40-14-15-43(31(46)49-34(5,6)7)20-24-12-11-13-26(18-24)36(37,38)39/h11-13,16-18,25,28,40H,14-15,19-22H2,1-10H3,(H,41,42,45)/t25-,28+/m0/s1
InChIKeyJBIPJUQZJJUXGM-LBNVMWSVSA-N
MW707.84 g/mol
LogP7.56
Rot. Bonds9

About tert-butyl (3S,4S)-3-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethylamino]pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethylamino]pyrrolidine-1-carboxylate (PubChem CID 25208264) has the molecular formula C36H52F3N5O6 and a molecular weight of 707.84 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethylamino]pyrrolidine-1-carboxylate
PubChem CID25208264
Molecular FormulaC36H52F3N5O6
Molecular Weight707.84 g/mol
Exact Mass707.39
IUPAC Nametert-butyl (3S,4S)-3-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethylamino]pyrrolidine-1-carboxylate
SMILESCc1cc(C[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2NCCN(Cc2cccc(C(F)(F)F)c2)C(=O)OC(C)(C)C)nc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C36H52F3N5O6/c1-23-16-27(41-29(17-23)42-30(45)48-33(2,3)4)19-25-21-44(32(47)50-35(8,9)10)22-28(25)40-14-15-43(31(46)49-34(5,6)7)20-24-12-11-13-26(18-24)36(37,38)39/h11-13,16-18,25,28,40H,14-15,19-22H2,1-10H3,(H,41,42,45)/t25-,28+/m0/s1
InChIKeyJBIPJUQZJJUXGM-LBNVMWSVSA-N
XLogP7.56
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.84
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (3S,4S)-3-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethylamino]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethylamino]pyrrolidine-1-carboxylate (CID 25208264) is tert-butyl (3S,4S)-3-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethylamino]pyrrolidine-1-carboxylate is Cc1cc(C[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2NCCN(Cc2cccc(C(F)(F)F)c2)C(=O)OC(C)(C)C)nc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (3S,4S)-3-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethylamino]pyrrolidine-1-carboxylate?
The InChIKey is JBIPJUQZJJUXGM-LBNVMWSVSA-N. The full InChI is InChI=1S/C36H52F3N5O6/c1-23-16-27(41-29(17-23)42-30(45)48-33(2,3)4)19-25-21-44(32(47)50-35(8,9)10)22-28(25)40-14-15-43(31(46)49-34(5,6)7)20-24-12-11-13-26(18-24)36(37,38)39/h11-13,16-18,25,28,40H,14-15,19-22H2,1-10H3,(H,41,42,45)/t25-,28+/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethylamino]pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethylamino]pyrrolidine-1-carboxylate has a molecular weight of 707.84 g/mol, XLogP of 7.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 25208264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).