ethyl (2S)-3-[4-[2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-(4-nitrophenyl)sulfonylamino]ethoxy]phenyl]-2-ethoxypropanoate

C33H39N3O8S — CID 69176394

About ethyl (2S)-3-[4-[2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-(4-nitrophenyl)sulfonylamino]ethoxy]phenyl]-2-ethoxypropanoate

ethyl (2S)-3-[4-[2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-(4-nitrophenyl)sulfonylamino]ethoxy]phenyl]-2-ethoxypropanoate (PubChem CID 69176394) has the molecular formula C33H39N3O8S and a molecular weight of 637.75 g/mol. Its IUPAC name is ethyl (2S)-3-[4-[2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-(4-nitrophenyl)sulfonylamino]ethoxy]phenyl]-2-ethoxypropanoate.

Molecular Properties

• Compound Name: ethyl (2S)-3-[4-[2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-(4-nitrophenyl)sulfonylamino]ethoxy]phenyl]-2-ethoxypropanoate
• PubChem CID: 69176394
• Molecular Formula: C33H39N3O8S
• Molecular Weight: 637.75 g/mol
• Exact Mass: 637.25
• IUPAC Name: ethyl (2S)-3-[4-[2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-(4-nitrophenyl)sulfonylamino]ethoxy]phenyl]-2-ethoxypropanoate
• SMILES: CCOC(=O)[C@H](Cc1ccc(OCCN(C2C3CN(Cc4ccccc4)CC32)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)OCC
• InChI: InChI=1S/C33H39N3O8S/c1-3-42-31(33(37)43-4-2)20-24-10-14-27(15-11-24)44-19-18-35(45(40,41)28-16-12-26(13-17-28)36(38)39)32-29-22-34(23-30(29)32)21-25-8-6-5-7-9-25/h5-17,29-32H,3-4,18-23H2,1-2H3/t29?,30?,31-,32?/m0/s1
• InChIKey: DSUCMJXWAQNWBS-UHKXVHSYSA-N
• XLogP: 4.31
• TPSA: 128.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.75
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[4-[2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-(4-nitrophenyl)sulfonylamino]ethoxy]phenyl]-2-ethoxypropanoate?

The IUPAC name of ethyl (2S)-3-[4-[2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-(4-nitrophenyl)sulfonylamino]ethoxy]phenyl]-2-ethoxypropanoate (CID 69176394) is ethyl (2S)-3-[4-[2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-(4-nitrophenyl)sulfonylamino]ethoxy]phenyl]-2-ethoxypropanoate.

What is the SMILES notation for ethyl (2S)-3-[4-[2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-(4-nitrophenyl)sulfonylamino]ethoxy]phenyl]-2-ethoxypropanoate?

The canonical SMILES for ethyl (2S)-3-[4-[2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-(4-nitrophenyl)sulfonylamino]ethoxy]phenyl]-2-ethoxypropanoate is CCOC(=O)[C@H](Cc1ccc(OCCN(C2C3CN(Cc4ccccc4)CC32)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)OCC.

What is the InChIKey of ethyl (2S)-3-[4-[2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-(4-nitrophenyl)sulfonylamino]ethoxy]phenyl]-2-ethoxypropanoate?

The InChIKey is DSUCMJXWAQNWBS-UHKXVHSYSA-N. The full InChI is InChI=1S/C33H39N3O8S/c1-3-42-31(33(37)43-4-2)20-24-10-14-27(15-11-24)44-19-18-35(45(40,41)28-16-12-26(13-17-28)36(38)39)32-29-22-34(23-30(29)32)21-25-8-6-5-7-9-25/h5-17,29-32H,3-4,18-23H2,1-2H3/t29?,30?,31-,32?/m0/s1.

What are the key properties of ethyl (2S)-3-[4-[2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-(4-nitrophenyl)sulfonylamino]ethoxy]phenyl]-2-ethoxypropanoate?

ethyl (2S)-3-[4-[2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-(4-nitrophenyl)sulfonylamino]ethoxy]phenyl]-2-ethoxypropanoate has a molecular weight of 637.75 g/mol, XLogP of 4.31, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-3-[4-[2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-(4-nitrophenyl)sulfonylamino]ethoxy]phenyl]-2-ethoxypropanoate is sourced from PubChem (CID 69176394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).