ethyl 2-[1'-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate

C33H44N2O5 — CID 54341987

About ethyl 2-[1'-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate

ethyl 2-[1'-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate (PubChem CID 54341987) has the molecular formula C33H44N2O5 and a molecular weight of 548.72 g/mol. Its IUPAC name is ethyl 2-[1'-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[1'-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate
• PubChem CID: 54341987
• Molecular Formula: C33H44N2O5
• Molecular Weight: 548.72 g/mol
• Exact Mass: 548.33
• IUPAC Name: ethyl 2-[1'-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate
• SMILES: CCOC(=O)CC1CC2(CCN(C(=O)[C@@H](CCCc3ccccc3)NC(=O)OC(C)(C)C)CC2)c2ccccc21
• InChI: InChI=1S/C33H44N2O5/c1-5-39-29(36)22-25-23-33(27-16-10-9-15-26(25)27)18-20-35(21-19-33)30(37)28(34-31(38)40-32(2,3)4)17-11-14-24-12-7-6-8-13-24/h6-10,12-13,15-16,25,28H,5,11,14,17-23H2,1-4H3,(H,34,38)/t25?,28-/m1/s1
• InChIKey: TZPPAKFIXRANBD-MPSNESSQSA-N
• XLogP: 5.90
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.72
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1'-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate?

The IUPAC name of ethyl 2-[1'-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate (CID 54341987) is ethyl 2-[1'-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate.

What is the SMILES notation for ethyl 2-[1'-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate?

The canonical SMILES for ethyl 2-[1'-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate is CCOC(=O)CC1CC2(CCN(C(=O)[C@@H](CCCc3ccccc3)NC(=O)OC(C)(C)C)CC2)c2ccccc21.

What is the InChIKey of ethyl 2-[1'-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate?

The InChIKey is TZPPAKFIXRANBD-MPSNESSQSA-N. The full InChI is InChI=1S/C33H44N2O5/c1-5-39-29(36)22-25-23-33(27-16-10-9-15-26(25)27)18-20-35(21-19-33)30(37)28(34-31(38)40-32(2,3)4)17-11-14-24-12-7-6-8-13-24/h6-10,12-13,15-16,25,28H,5,11,14,17-23H2,1-4H3,(H,34,38)/t25?,28-/m1/s1.

What are the key properties of ethyl 2-[1'-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate?

ethyl 2-[1'-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate has a molecular weight of 548.72 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1'-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate is sourced from PubChem (CID 54341987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).