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

C31H42ClN3O5 — CID 67840113

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

ethyl 2-[(1R)-1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate;hydrochloride (PubChem CID 67840113) has the molecular formula C31H42ClN3O5 and a molecular weight of 572.15 g/mol. Its IUPAC name is ethyl 2-[(1R)-1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 2-[(1R)-1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate;hydrochloride
• PubChem CID: 67840113
• Molecular Formula: C31H42ClN3O5
• Molecular Weight: 572.15 g/mol
• Exact Mass: 571.28
• IUPAC Name: ethyl 2-[(1R)-1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate;hydrochloride
• SMILES: CCOC(=O)C[C@H]1CC2(CCN(C(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21.Cl
• InChI: InChI=1S/C31H41N3O5.ClH/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);1H/t23-,26?;/m0./s1
• InChIKey: DKOBTOOHHMPGLX-IFTYMYFCSA-N
• XLogP: 3.85
• TPSA: 110.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.15
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(1R)-1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate;hydrochloride (CID 67840113) is ethyl 2-[(1R)-1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate;hydrochloride.

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

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

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

The InChIKey is DKOBTOOHHMPGLX-IFTYMYFCSA-N. The full InChI is InChI=1S/C31H41N3O5.ClH/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);1H/t23-,26?;/m0./s1.

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

ethyl 2-[(1R)-1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate;hydrochloride has a molecular weight of 572.15 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1R)-1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate;hydrochloride is sourced from PubChem (CID 67840113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).