3-[(1R)-1-[(1S,4S)-5-[(2S)-3-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid

C28H35N5O6 — CID 70932506

About 3-[(1R)-1-[(1S,4S)-5-[(2S)-3-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid

3-[(1R)-1-[(1S,4S)-5-[(2S)-3-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid (PubChem CID 70932506) has the molecular formula C28H35N5O6 and a molecular weight of 537.62 g/mol. Its IUPAC name is 3-[(1R)-1-[(1S,4S)-5-[(2S)-3-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(1R)-1-[(1S,4S)-5-[(2S)-3-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
• PubChem CID: 70932506
• Molecular Formula: C28H35N5O6
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.26
• IUPAC Name: 3-[(1R)-1-[(1S,4S)-5-[(2S)-3-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
• SMILES: C[C@H](c1cccc(C(=O)O)c1)N1C(=O)[C@@H]2C[C@H]1CN2C[C@H](NC(=O)OC(C)(C)C)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21
• InChI: InChI=1S/C28H35N5O6/c1-15(16-6-5-7-17(8-16)26(36)37)32-20-11-23(25(32)35)31(13-20)14-21(30-27(38)39-28(2,3)4)24(34)33-19(12-29)9-18-10-22(18)33/h5-8,15,18-23H,9-11,13-14H2,1-4H3,(H,30,38)(H,36,37)/t15-,18-,19+,20+,21+,22+,23+/m1/s1
• InChIKey: PDMZOYBXYVNNLG-INACUINTSA-N
• XLogP: 2.14
• TPSA: 143.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[(1S,4S)-5-[(2S)-3-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid?

The IUPAC name of 3-[(1R)-1-[(1S,4S)-5-[(2S)-3-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid (CID 70932506) is 3-[(1R)-1-[(1S,4S)-5-[(2S)-3-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid.

What is the SMILES notation for 3-[(1R)-1-[(1S,4S)-5-[(2S)-3-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid?

The canonical SMILES for 3-[(1R)-1-[(1S,4S)-5-[(2S)-3-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid is C[C@H](c1cccc(C(=O)O)c1)N1C(=O)[C@@H]2C[C@H]1CN2C[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 3-[(1R)-1-[(1S,4S)-5-[(2S)-3-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid?

The InChIKey is PDMZOYBXYVNNLG-INACUINTSA-N. The full InChI is InChI=1S/C28H35N5O6/c1-15(16-6-5-7-17(8-16)26(36)37)32-20-11-23(25(32)35)31(13-20)14-21(30-27(38)39-28(2,3)4)24(34)33-19(12-29)9-18-10-22(18)33/h5-8,15,18-23H,9-11,13-14H2,1-4H3,(H,30,38)(H,36,37)/t15-,18-,19+,20+,21+,22+,23+/m1/s1.

What are the key properties of 3-[(1R)-1-[(1S,4S)-5-[(2S)-3-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid?

3-[(1R)-1-[(1S,4S)-5-[(2S)-3-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid has a molecular weight of 537.62 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-[(1S,4S)-5-[(2S)-3-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid is sourced from PubChem (CID 70932506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).