tert-butyl N-[[(2S,4R)-4-hydroxy-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C34H39F6N5O7 — CID 140927079

About tert-butyl N-[[(2S,4R)-4-hydroxy-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl N-[[(2S,4R)-4-hydroxy-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 140927079) has the molecular formula C34H39F6N5O7 and a molecular weight of 743.70 g/mol. Its IUPAC name is tert-butyl N-[[(2S,4R)-4-hydroxy-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(2S,4R)-4-hydroxy-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• PubChem CID: 140927079
• Molecular Formula: C34H39F6N5O7
• Molecular Weight: 743.70 g/mol
• Exact Mass: 743.28
• IUPAC Name: tert-butyl N-[[(2S,4R)-4-hydroxy-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• SMILES: CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1C[C@H](O)C[C@H]1c1nc(-c2ccc(OCCCc3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)no1
• InChI: InChI=1S/C34H39F6N5O7/c1-31(2,3)50-29(47)42-28(43-30(48)51-32(4,5)6)45-18-22(46)17-24(45)27-41-26(44-52-27)20-11-14-25(23(16-20)34(38,39)40)49-15-7-8-19-9-12-21(13-10-19)33(35,36)37/h9-14,16,22,24,46H,7-8,15,17-18H2,1-6H3,(H,42,43,47,48)/t22-,24+/m1/s1
• InChIKey: VAGNUQLEAXKNCS-VWNXMTODSA-N
• XLogP: 7.71
• TPSA: 148.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.70
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S,4R)-4-hydroxy-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The IUPAC name of tert-butyl N-[[(2S,4R)-4-hydroxy-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 140927079) is tert-butyl N-[[(2S,4R)-4-hydroxy-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

What is the SMILES notation for tert-butyl N-[[(2S,4R)-4-hydroxy-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The canonical SMILES for tert-butyl N-[[(2S,4R)-4-hydroxy-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1C[C@H](O)C[C@H]1c1nc(-c2ccc(OCCCc3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)no1.

What is the InChIKey of tert-butyl N-[[(2S,4R)-4-hydroxy-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The InChIKey is VAGNUQLEAXKNCS-VWNXMTODSA-N. The full InChI is InChI=1S/C34H39F6N5O7/c1-31(2,3)50-29(47)42-28(43-30(48)51-32(4,5)6)45-18-22(46)17-24(45)27-41-26(44-52-27)20-11-14-25(23(16-20)34(38,39)40)49-15-7-8-19-9-12-21(13-10-19)33(35,36)37/h9-14,16,22,24,46H,7-8,15,17-18H2,1-6H3,(H,42,43,47,48)/t22-,24+/m1/s1.

What are the key properties of tert-butyl N-[[(2S,4R)-4-hydroxy-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

tert-butyl N-[[(2S,4R)-4-hydroxy-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 743.70 g/mol, XLogP of 7.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(2S,4R)-4-hydroxy-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 140927079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).