tert-butyl N-[3-[(4R)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate

C29H33F6N5O4 — CID 163592638

About tert-butyl N-[3-[(4R)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-[(4R)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 163592638) has the molecular formula C29H33F6N5O4 and a molecular weight of 629.60 g/mol. Its IUPAC name is tert-butyl N-[3-[(4R)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[(4R)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 163592638
• Molecular Formula: C29H33F6N5O4
• Molecular Weight: 629.60 g/mol
• Exact Mass: 629.24
• IUPAC Name: tert-butyl N-[3-[(4R)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate
• SMILES: C[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1C(=O)C2C[C@@H]1CN2CC(NC(=O)OC(C)(C)C)C(=O)N1C(C#N)C[C@@H]2C[C@@H]21
• InChI: InChI=1S/C29H33F6N5O4/c1-14(15-5-17(28(30,31)32)9-18(6-15)29(33,34)35)39-20-10-23(25(39)42)38(12-20)13-21(37-26(43)44-27(2,3)4)24(41)40-19(11-36)7-16-8-22(16)40/h5-6,9,14,16,19-23H,7-8,10,12-13H2,1-4H3,(H,37,43)/t14-,16+,19?,20+,21?,22-,23?/m0/s1
• InChIKey: GQTZRTMYXRYUTN-BHUSVVDKSA-N
• XLogP: 4.48
• TPSA: 105.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.60
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4R)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-[(4R)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate (CID 163592638) is tert-butyl N-[3-[(4R)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[(4R)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-[(4R)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate is C[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1C(=O)C2C[C@@H]1CN2CC(NC(=O)OC(C)(C)C)C(=O)N1C(C#N)C[C@@H]2C[C@@H]21.

What is the InChIKey of tert-butyl N-[3-[(4R)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is GQTZRTMYXRYUTN-BHUSVVDKSA-N. The full InChI is InChI=1S/C29H33F6N5O4/c1-14(15-5-17(28(30,31)32)9-18(6-15)29(33,34)35)39-20-10-23(25(39)42)38(12-20)13-21(37-26(43)44-27(2,3)4)24(41)40-19(11-36)7-16-8-22(16)40/h5-6,9,14,16,19-23H,7-8,10,12-13H2,1-4H3,(H,37,43)/t14-,16+,19?,20+,21?,22-,23?/m0/s1.

What are the key properties of tert-butyl N-[3-[(4R)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[3-[(4R)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 629.60 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[(4R)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 163592638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).