(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)-6-oxo-5-[2-(2H-tetrazol-5-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C35H44N14O4 — CID 157147351

About (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)-6-oxo-5-[2-(2H-tetrazol-5-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(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)-6-oxo-5-[2-(2H-tetrazol-5-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 157147351) has the molecular formula C35H44N14O4 and a molecular weight of 724.83 g/mol. Its IUPAC name is (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)-6-oxo-5-[2-(2H-tetrazol-5-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

• Compound Name: (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)-6-oxo-5-[2-(2H-tetrazol-5-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
• PubChem CID: 157147351
• Molecular Formula: C35H44N14O4
• Molecular Weight: 724.83 g/mol
• Exact Mass: 724.37
• IUPAC Name: (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)-6-oxo-5-[2-(2H-tetrazol-5-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
• SMILES: 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)N2c1ccccc1-c1nn[nH]n1
• InChI: InChI=1S/C21H23N9O2.C14H21N5O2/c22-8-12-5-11-6-17(11)29(12)20(31)15(23)10-28-9-13-7-18(28)21(32)30(13)16-4-2-1-3-14(16)19-24-26-27-25-19;1-17-10-5-12(14(17)21)18(7-10)8-11(16)13(20)19-4-2-3-9(19)6-15/h1-4,11-13,15,17-18H,5-7,9-10,23H2,(H,24,25,26,27);9-12H,2-5,7-8,16H2,1H3/t11-,12+,13?,15+,17+,18+;9-,10?,11-,12-/m10/s1
• InChIKey: AKVYRISMYJPGAJ-TUCGNNCISA-N
• XLogP: -1.76
• TPSA: 241.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.83
LogP ≤ 5	-1.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (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)-6-oxo-5-[2-(2H-tetrazol-5-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?

The IUPAC name of (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)-6-oxo-5-[2-(2H-tetrazol-5-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 157147351) is (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)-6-oxo-5-[2-(2H-tetrazol-5-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

What is the SMILES notation for (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)-6-oxo-5-[2-(2H-tetrazol-5-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?

The canonical SMILES for (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)-6-oxo-5-[2-(2H-tetrazol-5-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is 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)N2c1ccccc1-c1nn[nH]n1.

What is the InChIKey of (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)-6-oxo-5-[2-(2H-tetrazol-5-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?

The InChIKey is AKVYRISMYJPGAJ-TUCGNNCISA-N. The full InChI is InChI=1S/C21H23N9O2.C14H21N5O2/c22-8-12-5-11-6-17(11)29(12)20(31)15(23)10-28-9-13-7-18(28)21(32)30(13)16-4-2-1-3-14(16)19-24-26-27-25-19;1-17-10-5-12(14(17)21)18(7-10)8-11(16)13(20)19-4-2-3-9(19)6-15/h1-4,11-13,15,17-18H,5-7,9-10,23H2,(H,24,25,26,27);9-12H,2-5,7-8,16H2,1H3/t11-,12+,13?,15+,17+,18+;9-,10?,11-,12-/m10/s1.

What are the key properties of (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)-6-oxo-5-[2-(2H-tetrazol-5-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?

(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)-6-oxo-5-[2-(2H-tetrazol-5-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 724.83 g/mol, XLogP of -1.76, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (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)-6-oxo-5-[2-(2H-tetrazol-5-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 157147351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).