ethyl 2-[1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate

C31H41N3O5 — CID 67461527

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

ethyl 2-[1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate (PubChem CID 67461527) has the molecular formula C31H41N3O5 and a molecular weight of 535.69 g/mol. Its IUPAC name is ethyl 2-[1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate
• PubChem CID: 67461527
• Molecular Formula: C31H41N3O5
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.30
• IUPAC Name: ethyl 2-[1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate
• SMILES: CCOC(=O)CC1CC2(CCN(C(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21
• InChI: InChI=1S/C31H41N3O5/c1-4-39-27(35)18-23-19-31(25-13-9-8-12-24(23)25)14-16-34(17-15-31)28(36)26(33-29(37)30(2,3)32)21-38-20-22-10-6-5-7-11-22/h5-13,23,26H,4,14-21,32H2,1-3H3,(H,33,37)
• InChIKey: RGSZJHPFVMBTCO-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 110.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate (CID 67461527) is ethyl 2-[1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate.

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

The canonical SMILES for ethyl 2-[1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate is CCOC(=O)CC1CC2(CCN(C(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21.

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

The InChIKey is RGSZJHPFVMBTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O5/c1-4-39-27(35)18-23-19-31(25-13-9-8-12-24(23)25)14-16-34(17-15-31)28(36)26(33-29(37)30(2,3)32)21-38-20-22-10-6-5-7-11-22/h5-13,23,26H,4,14-21,32H2,1-3H3,(H,33,37).

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

ethyl 2-[1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate has a molecular weight of 535.69 g/mol, XLogP of 3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate is sourced from PubChem (CID 67461527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).