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

C32H44ClN3O4 — CID 70344355

IUPACethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate;hydrochloride
SMILESCCOC(=O)CC1CC2(CCN(C(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21.Cl
InChIInChI=1S/C32H43N3O4.ClH/c1-4-39-28(36)21-24-22-32(26-15-9-8-14-25(24)26)17-19-35(20-18-32)29(37)27(34-30(38)31(2,3)33)16-10-13-23-11-6-5-7-12-23;/h5-9,11-12,14-15,24,27H,4,10,13,16-22,33H2,1-3H3,(H,34,38);1H/t24?,27-;/m1./s1
InChIKeyJFNWEFLAKWPLLG-ULBXPRNASA-N
MW570.17 g/mol
LogP4.65
Rot. Bonds10

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

ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate;hydrochloride (PubChem CID 70344355) has the molecular formula C32H44ClN3O4 and a molecular weight of 570.17 g/mol. Its IUPAC name is ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate;hydrochloride
PubChem CID70344355
Molecular FormulaC32H44ClN3O4
Molecular Weight570.17 g/mol
Exact Mass569.30
IUPAC Nameethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate;hydrochloride
SMILESCCOC(=O)CC1CC2(CCN(C(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21.Cl
InChIInChI=1S/C32H43N3O4.ClH/c1-4-39-28(36)21-24-22-32(26-15-9-8-14-25(24)26)17-19-35(20-18-32)29(37)27(34-30(38)31(2,3)33)16-10-13-23-11-6-5-7-12-23;/h5-9,11-12,14-15,24,27H,4,10,13,16-22,33H2,1-3H3,(H,34,38);1H/t24?,27-;/m1./s1
InChIKeyJFNWEFLAKWPLLG-ULBXPRNASA-N
XLogP4.65
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.17
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate;hydrochloride?
The IUPAC name of ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate;hydrochloride (CID 70344355) is ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate;hydrochloride is CCOC(=O)CC1CC2(CCN(C(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21.Cl.
What is the InChIKey of ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate;hydrochloride?
The InChIKey is JFNWEFLAKWPLLG-ULBXPRNASA-N. The full InChI is InChI=1S/C32H43N3O4.ClH/c1-4-39-28(36)21-24-22-32(26-15-9-8-14-25(24)26)17-19-35(20-18-32)29(37)27(34-30(38)31(2,3)33)16-10-13-23-11-6-5-7-12-23;/h5-9,11-12,14-15,24,27H,4,10,13,16-22,33H2,1-3H3,(H,34,38);1H/t24?,27-;/m1./s1.
What are the key properties of ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate;hydrochloride?
ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate;hydrochloride has a molecular weight of 570.17 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate;hydrochloride is sourced from PubChem (CID 70344355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).