(1S,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;bis((2S)-1-[(2S)-2-amino-3-[(1S)-5-methyl-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile)

C50H63F6N15O6 — CID 159038250

About (1S,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;bis((2S)-1-[(2S)-2-amino-3-[(1S)-5-methyl-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile)

(1S,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;bis((2S)-1-[(2S)-2-amino-3-[(1S)-5-methyl-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile) (PubChem CID 159038250) has the molecular formula C50H63F6N15O6 and a molecular weight of 1084.14 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;bis((2S)-1-[(2S)-2-amino-3-[(1S)-5-methyl-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile).

Molecular Properties

• Compound Name: (1S,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;bis((2S)-1-[(2S)-2-amino-3-[(1S)-5-methyl-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile)
• PubChem CID: 159038250
• Molecular Formula: C50H63F6N15O6
• Molecular Weight: 1084.14 g/mol
• Exact Mass: 1083.50
• IUPAC Name: (1S,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;bis((2S)-1-[(2S)-2-amino-3-[(1S)-5-methyl-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile)
• SMILES: CN1C(=O)[C@@H]2CC1CN2C[C@H](N)C(=O)N1CCC[C@H]1C#N.CN1C(=O)[C@@H]2CC1CN2C[C@H](N)C(=O)N1CCC[C@H]1C#N.N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)CN1CC2C[C@H]1C(=O)N2c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C22H21F6N5O2.2C14H21N5O2/c23-21(24,25)11-3-12(22(26,27)28)5-13(4-11)32-15-6-18(20(32)35)31(8-15)9-16(30)19(34)33-14(7-29)1-10-2-17(10)33;2*1-17-10-5-12(14(17)21)18(7-10)8-11(16)13(20)19-4-2-3-9(19)6-15/h3-5,10,14-18H,1-2,6,8-9,30H2;2*9-12H,2-5,7-8,16H2,1H3/t10-,14+,15?,16+,17+,18+;2*9-,10?,11-,12-/m100/s1
• InChIKey: JVSKRVSFZUWTRY-NKPKTLTBSA-N
• XLogP: -0.16
• TPSA: 281.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1084.14
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;bis((2S)-1-[(2S)-2-amino-3-[(1S)-5-methyl-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile)?

The IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;bis((2S)-1-[(2S)-2-amino-3-[(1S)-5-methyl-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile) (CID 159038250) is (1S,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;bis((2S)-1-[(2S)-2-amino-3-[(1S)-5-methyl-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile).

What is the SMILES notation for (1S,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;bis((2S)-1-[(2S)-2-amino-3-[(1S)-5-methyl-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile)?

The canonical SMILES for (1S,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;bis((2S)-1-[(2S)-2-amino-3-[(1S)-5-methyl-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile) is CN1C(=O)[C@@H]2CC1CN2C[C@H](N)C(=O)N1CCC[C@H]1C#N.CN1C(=O)[C@@H]2CC1CN2C[C@H](N)C(=O)N1CCC[C@H]1C#N.N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)CN1CC2C[C@H]1C(=O)N2c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;bis((2S)-1-[(2S)-2-amino-3-[(1S)-5-methyl-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile)?

The InChIKey is JVSKRVSFZUWTRY-NKPKTLTBSA-N. The full InChI is InChI=1S/C22H21F6N5O2.2C14H21N5O2/c23-21(24,25)11-3-12(22(26,27)28)5-13(4-11)32-15-6-18(20(32)35)31(8-15)9-16(30)19(34)33-14(7-29)1-10-2-17(10)33;2*1-17-10-5-12(14(17)21)18(7-10)8-11(16)13(20)19-4-2-3-9(19)6-15/h3-5,10,14-18H,1-2,6,8-9,30H2;2*9-12H,2-5,7-8,16H2,1H3/t10-,14+,15?,16+,17+,18+;2*9-,10?,11-,12-/m100/s1.

What are the key properties of (1S,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;bis((2S)-1-[(2S)-2-amino-3-[(1S)-5-methyl-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile)?

(1S,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;bis((2S)-1-[(2S)-2-amino-3-[(1S)-5-methyl-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile) has a molecular weight of 1084.14 g/mol, XLogP of -0.16, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;bis((2S)-1-[(2S)-2-amino-3-[(1S)-5-methyl-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile) is sourced from PubChem (CID 159038250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).