tert-butyl (NZ)-N-[[4-[4-[5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C46H59FN8O9 — CID 170665431

IUPACtert-butyl (NZ)-N-[[4-[4-[5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1CC=C(c2ccc(-c3nnc(-c4ccc(C5=CCN(/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC5)cc4F)o3)cc2)CC1
InChIInChI=1S/C46H59FN8O9/c1-43(2,3)61-39(56)48-37(49-40(57)62-44(4,5)6)54-23-19-29(20-24-54)28-13-15-31(16-14-28)35-52-53-36(60-35)33-18-17-32(27-34(33)47)30-21-25-55(26-22-30)38(50-41(58)63-45(7,8)9)51-42(59)64-46(10,11)12/h13-19,21,27H,20,22-26H2,1-12H3,(H,48,49,56,57)(H,50,51,58,59)
InChIKeyYFKZKZPXPSSNJW-UHFFFAOYSA-N
MW887.02 g/mol
LogP9.35
Rot. Bonds4

About tert-butyl (NZ)-N-[[4-[4-[5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl (NZ)-N-[[4-[4-[5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 170665431) has the molecular formula C46H59FN8O9 and a molecular weight of 887.02 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[[4-[4-[5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NZ)-N-[[4-[4-[5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
PubChem CID170665431
Molecular FormulaC46H59FN8O9
Molecular Weight887.02 g/mol
Exact Mass886.44
IUPAC Nametert-butyl (NZ)-N-[[4-[4-[5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1CC=C(c2ccc(-c3nnc(-c4ccc(C5=CCN(/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC5)cc4F)o3)cc2)CC1
InChIInChI=1S/C46H59FN8O9/c1-43(2,3)61-39(56)48-37(49-40(57)62-44(4,5)6)54-23-19-29(20-24-54)28-13-15-31(16-14-28)35-52-53-36(60-35)33-18-17-32(27-34(33)47)30-21-25-55(26-22-30)38(50-41(58)63-45(7,8)9)51-42(59)64-46(10,11)12/h13-19,21,27H,20,22-26H2,1-12H3,(H,48,49,56,57)(H,50,51,58,59)
InChIKeyYFKZKZPXPSSNJW-UHFFFAOYSA-N
XLogP9.35
TPSA199.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.02
LogP ≤ 59.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl (NZ)-N-[[4-[4-[5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NZ)-N-[[4-[4-[5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The IUPAC name of tert-butyl (NZ)-N-[[4-[4-[5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 170665431) is tert-butyl (NZ)-N-[[4-[4-[5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NZ)-N-[[4-[4-[5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The canonical SMILES for tert-butyl (NZ)-N-[[4-[4-[5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1CC=C(c2ccc(-c3nnc(-c4ccc(C5=CCN(/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC5)cc4F)o3)cc2)CC1.
What is the InChIKey of tert-butyl (NZ)-N-[[4-[4-[5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The InChIKey is YFKZKZPXPSSNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H59FN8O9/c1-43(2,3)61-39(56)48-37(49-40(57)62-44(4,5)6)54-23-19-29(20-24-54)28-13-15-31(16-14-28)35-52-53-36(60-35)33-18-17-32(27-34(33)47)30-21-25-55(26-22-30)38(50-41(58)63-45(7,8)9)51-42(59)64-46(10,11)12/h13-19,21,27H,20,22-26H2,1-12H3,(H,48,49,56,57)(H,50,51,58,59).
What are the key properties of tert-butyl (NZ)-N-[[4-[4-[5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
tert-butyl (NZ)-N-[[4-[4-[5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 887.02 g/mol, XLogP of 9.35, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NZ)-N-[[4-[4-[5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 170665431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).