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

C28H34F3N5O4 — CID 70932423

IUPACtert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxo-3-[(1S)-6-oxo-5-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate
SMILESC[C@H](c1cccc(C(F)(F)F)c1)N1C(=O)[C@@H]2CC1CN2C[C@H](NC(=O)OC(C)(C)C)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C28H34F3N5O4/c1-15(16-6-5-7-18(8-16)28(29,30)31)35-20-11-23(25(35)38)34(13-20)14-21(33-26(39)40-27(2,3)4)24(37)36-19(12-32)9-17-10-22(17)36/h5-8,15,17,19-23H,9-11,13-14H2,1-4H3,(H,33,39)/t15-,17-,19+,20?,21+,22+,23+/m1/s1
InChIKeyBKDHQVWRWGFHPO-RAQVNZQDSA-N
MW561.61 g/mol
LogP3.46
Rot. Bonds6

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

tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxo-3-[(1S)-6-oxo-5-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate (PubChem CID 70932423) has the molecular formula C28H34F3N5O4 and a molecular weight of 561.61 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxo-3-[(1S)-6-oxo-5-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxo-3-[(1S)-6-oxo-5-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate
PubChem CID70932423
Molecular FormulaC28H34F3N5O4
Molecular Weight561.61 g/mol
Exact Mass561.26
IUPAC Nametert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxo-3-[(1S)-6-oxo-5-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate
SMILESC[C@H](c1cccc(C(F)(F)F)c1)N1C(=O)[C@@H]2CC1CN2C[C@H](NC(=O)OC(C)(C)C)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C28H34F3N5O4/c1-15(16-6-5-7-18(8-16)28(29,30)31)35-20-11-23(25(35)38)34(13-20)14-21(33-26(39)40-27(2,3)4)24(37)36-19(12-32)9-17-10-22(17)36/h5-8,15,17,19-23H,9-11,13-14H2,1-4H3,(H,33,39)/t15-,17-,19+,20?,21+,22+,23+/m1/s1
InChIKeyBKDHQVWRWGFHPO-RAQVNZQDSA-N
XLogP3.46
TPSA105.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.61
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxo-3-[(1S)-6-oxo-5-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxo-3-[(1S)-6-oxo-5-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate (CID 70932423) is tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxo-3-[(1S)-6-oxo-5-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxo-3-[(1S)-6-oxo-5-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxo-3-[(1S)-6-oxo-5-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate is C[C@H](c1cccc(C(F)(F)F)c1)N1C(=O)[C@@H]2CC1CN2C[C@H](NC(=O)OC(C)(C)C)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21.
What is the InChIKey of tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxo-3-[(1S)-6-oxo-5-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate?
The InChIKey is BKDHQVWRWGFHPO-RAQVNZQDSA-N. The full InChI is InChI=1S/C28H34F3N5O4/c1-15(16-6-5-7-18(8-16)28(29,30)31)35-20-11-23(25(35)38)34(13-20)14-21(33-26(39)40-27(2,3)4)24(37)36-19(12-32)9-17-10-22(17)36/h5-8,15,17,19-23H,9-11,13-14H2,1-4H3,(H,33,39)/t15-,17-,19+,20?,21+,22+,23+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxo-3-[(1S)-6-oxo-5-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxo-3-[(1S)-6-oxo-5-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate has a molecular weight of 561.61 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxo-3-[(1S)-6-oxo-5-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate is sourced from PubChem (CID 70932423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).