2-O-benzyl 6-O-(2,2,2-trichloroethyl) 1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2,6-dicarboxylate

C33H40Cl3N3O7 — CID 70423228

About 2-O-benzyl 6-O-(2,2,2-trichloroethyl) 1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2,6-dicarboxylate

2-O-benzyl 6-O-(2,2,2-trichloroethyl) 1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2,6-dicarboxylate (PubChem CID 70423228) has the molecular formula C33H40Cl3N3O7 and a molecular weight of 697.06 g/mol. Its IUPAC name is 2-O-benzyl 6-O-(2,2,2-trichloroethyl) 1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2,6-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-benzyl 6-O-(2,2,2-trichloroethyl) 1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2,6-dicarboxylate
• PubChem CID: 70423228
• Molecular Formula: C33H40Cl3N3O7
• Molecular Weight: 697.06 g/mol
• Exact Mass: 695.19
• IUPAC Name: 2-O-benzyl 6-O-(2,2,2-trichloroethyl) 1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2,6-dicarboxylate
• SMILES: CCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1C(C(=O)OCc2ccccc2)CC2CCN(C(=O)OCC(Cl)(Cl)Cl)CC21
• InChI: InChI=1S/C33H40Cl3N3O7/c1-3-44-30(41)26(15-14-23-10-6-4-7-11-23)37-22(2)29(40)39-27(31(42)45-20-24-12-8-5-9-13-24)18-25-16-17-38(19-28(25)39)32(43)46-21-33(34,35)36/h4-13,22,25-28,37H,3,14-21H2,1-2H3/t22-,25?,26?,27?,28?/m0/s1
• InChIKey: WFUDQESOGGWQLT-CIPBXAIYSA-N
• XLogP: 5.07
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.06
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 6-O-(2,2,2-trichloroethyl) 1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2,6-dicarboxylate?

The IUPAC name of 2-O-benzyl 6-O-(2,2,2-trichloroethyl) 1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2,6-dicarboxylate (CID 70423228) is 2-O-benzyl 6-O-(2,2,2-trichloroethyl) 1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2,6-dicarboxylate.

What is the SMILES notation for 2-O-benzyl 6-O-(2,2,2-trichloroethyl) 1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2,6-dicarboxylate?

The canonical SMILES for 2-O-benzyl 6-O-(2,2,2-trichloroethyl) 1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2,6-dicarboxylate is CCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1C(C(=O)OCc2ccccc2)CC2CCN(C(=O)OCC(Cl)(Cl)Cl)CC21.

What is the InChIKey of 2-O-benzyl 6-O-(2,2,2-trichloroethyl) 1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2,6-dicarboxylate?

The InChIKey is WFUDQESOGGWQLT-CIPBXAIYSA-N. The full InChI is InChI=1S/C33H40Cl3N3O7/c1-3-44-30(41)26(15-14-23-10-6-4-7-11-23)37-22(2)29(40)39-27(31(42)45-20-24-12-8-5-9-13-24)18-25-16-17-38(19-28(25)39)32(43)46-21-33(34,35)36/h4-13,22,25-28,37H,3,14-21H2,1-2H3/t22-,25?,26?,27?,28?/m0/s1.

What are the key properties of 2-O-benzyl 6-O-(2,2,2-trichloroethyl) 1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2,6-dicarboxylate?

2-O-benzyl 6-O-(2,2,2-trichloroethyl) 1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2,6-dicarboxylate has a molecular weight of 697.06 g/mol, XLogP of 5.07, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-benzyl 6-O-(2,2,2-trichloroethyl) 1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2,6-dicarboxylate is sourced from PubChem (CID 70423228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).