benzyl 3-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]-1-phenylmethoxypropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C35H39F3N4O8 — CID 167203488

About benzyl 3-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]-1-phenylmethoxypropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propanoate

benzyl 3-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]-1-phenylmethoxypropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 167203488) has the molecular formula C35H39F3N4O8 and a molecular weight of 700.71 g/mol. Its IUPAC name is benzyl 3-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]-1-phenylmethoxypropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

• Compound Name: benzyl 3-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]-1-phenylmethoxypropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propanoate
• PubChem CID: 167203488
• Molecular Formula: C35H39F3N4O8
• Molecular Weight: 700.71 g/mol
• Exact Mass: 700.27
• IUPAC Name: benzyl 3-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]-1-phenylmethoxypropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propanoate
• SMILES: CC1(C)[C@@H]2[C@@H](C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)OCc3ccccc3)N(C(=O)C(NC(=O)C(F)(F)F)C(=O)OCc3ccccc3)C[C@@H]21
• InChI: InChI=1S/C35H39F3N4O8/c1-34(2)23-17-42(30(45)26(41-33(48)35(36,37)38)32(47)50-19-21-12-7-4-8-13-21)27(25(23)34)29(44)40-24(16-22-14-9-15-39-28(22)43)31(46)49-18-20-10-5-3-6-11-20/h3-8,10-13,22-27H,9,14-19H2,1-2H3,(H,39,43)(H,40,44)(H,41,48)/t22-,23-,24-,25-,26?,27-/m0/s1
• InChIKey: NFZGWRHQDIEFRE-KZGXIVPASA-N
• XLogP: 2.40
• TPSA: 160.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.71
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]-1-phenylmethoxypropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propanoate?

The IUPAC name of benzyl 3-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]-1-phenylmethoxypropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 167203488) is benzyl 3-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]-1-phenylmethoxypropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

What is the SMILES notation for benzyl 3-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]-1-phenylmethoxypropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propanoate?

The canonical SMILES for benzyl 3-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]-1-phenylmethoxypropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propanoate is CC1(C)[C@@H]2[C@@H](C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)OCc3ccccc3)N(C(=O)C(NC(=O)C(F)(F)F)C(=O)OCc3ccccc3)C[C@@H]21.

What is the InChIKey of benzyl 3-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]-1-phenylmethoxypropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propanoate?

The InChIKey is NFZGWRHQDIEFRE-KZGXIVPASA-N. The full InChI is InChI=1S/C35H39F3N4O8/c1-34(2)23-17-42(30(45)26(41-33(48)35(36,37)38)32(47)50-19-21-12-7-4-8-13-21)27(25(23)34)29(44)40-24(16-22-14-9-15-39-28(22)43)31(46)49-18-20-10-5-3-6-11-20/h3-8,10-13,22-27H,9,14-19H2,1-2H3,(H,39,43)(H,40,44)(H,41,48)/t22-,23-,24-,25-,26?,27-/m0/s1.

What are the key properties of benzyl 3-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]-1-phenylmethoxypropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propanoate?

benzyl 3-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]-1-phenylmethoxypropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 700.71 g/mol, XLogP of 2.40, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]-1-phenylmethoxypropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 167203488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).