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

C32H43N3O4 — CID 54424104

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

ethyl 2-[(1S)-2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate (PubChem CID 54424104) has the molecular formula C32H43N3O4 and a molecular weight of 533.71 g/mol. Its IUPAC name is ethyl 2-[(1S)-2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(1S)-2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate
• PubChem CID: 54424104
• Molecular Formula: C32H43N3O4
• Molecular Weight: 533.71 g/mol
• Exact Mass: 533.33
• IUPAC Name: ethyl 2-[(1S)-2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate
• SMILES: CCOC(=O)C[C@@H]1c2ccccc2C2(CCNCC2)C1C(=O)[C@@H](CCCc1ccccc1)NC(=O)C(C)(C)N
• InChI: InChI=1S/C32H43N3O4/c1-4-39-27(36)21-24-23-14-8-9-15-25(23)32(17-19-34-20-18-32)28(24)29(37)26(35-30(38)31(2,3)33)16-10-13-22-11-6-5-7-12-22/h5-9,11-12,14-15,24,26,28,34H,4,10,13,16-21,33H2,1-3H3,(H,35,38)/t24-,26-,28?/m1/s1
• InChIKey: WCWAWZAFYYCQAU-KKNNRGCWSA-N
• XLogP: 3.79
• TPSA: 110.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.71
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(1S)-2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate (CID 54424104) is ethyl 2-[(1S)-2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate.

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

The canonical SMILES for ethyl 2-[(1S)-2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate is CCOC(=O)C[C@@H]1c2ccccc2C2(CCNCC2)C1C(=O)[C@@H](CCCc1ccccc1)NC(=O)C(C)(C)N.

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

The InChIKey is WCWAWZAFYYCQAU-KKNNRGCWSA-N. The full InChI is InChI=1S/C32H43N3O4/c1-4-39-27(36)21-24-23-14-8-9-15-25(23)32(17-19-34-20-18-32)28(24)29(37)26(35-30(38)31(2,3)33)16-10-13-22-11-6-5-7-12-22/h5-9,11-12,14-15,24,26,28,34H,4,10,13,16-21,33H2,1-3H3,(H,35,38)/t24-,26-,28?/m1/s1.

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

ethyl 2-[(1S)-2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate has a molecular weight of 533.71 g/mol, XLogP of 3.79, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1S)-2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate is sourced from PubChem (CID 54424104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).