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

C33H46ClN3O4 — CID 45264542

IUPACethyl 3-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanoate;hydrochloride
SMILESCCOC(=O)CCC1CC2(CCN(C(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21.Cl
InChIInChI=1S/C33H45N3O4.ClH/c1-4-40-29(37)18-17-25-23-33(27-15-9-8-14-26(25)27)19-21-36(22-20-33)30(38)28(35-31(39)32(2,3)34)16-10-13-24-11-6-5-7-12-24;/h5-9,11-12,14-15,25,28H,4,10,13,16-23,34H2,1-3H3,(H,35,39);1H/t25?,28-;/m1./s1
InChIKeyKPTRVSSAAPWEMT-GYMGLUJESA-N
MW584.20 g/mol
LogP5.04
Rot. Bonds11

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

ethyl 3-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanoate;hydrochloride (PubChem CID 45264542) has the molecular formula C33H46ClN3O4 and a molecular weight of 584.20 g/mol. Its IUPAC name is ethyl 3-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanoate;hydrochloride
PubChem CID45264542
Molecular FormulaC33H46ClN3O4
Molecular Weight584.20 g/mol
Exact Mass583.32
IUPAC Nameethyl 3-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanoate;hydrochloride
SMILESCCOC(=O)CCC1CC2(CCN(C(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21.Cl
InChIInChI=1S/C33H45N3O4.ClH/c1-4-40-29(37)18-17-25-23-33(27-15-9-8-14-26(25)27)19-21-36(22-20-33)30(38)28(35-31(39)32(2,3)34)16-10-13-24-11-6-5-7-12-24;/h5-9,11-12,14-15,25,28H,4,10,13,16-23,34H2,1-3H3,(H,35,39);1H/t25?,28-;/m1./s1
InChIKeyKPTRVSSAAPWEMT-GYMGLUJESA-N
XLogP5.04
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.20
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
2-amino-N-[1-[1-[2-(ethylamino)-2-oxoethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-5-phenylpentan-2-yl]-2-methylpropanamide;hydrochloride
CID 23367839
ethyl 2-[1'-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate
CID 54341987
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
ethyl 2-[1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate
CID 67461527
2-amino-2-methyl-N-[1-oxo-1-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)-5-phenylpentan-2-yl]propanamide
CID 23367874
ethyl (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate;hydrochloride
CID 45260780
(2S)-5-amino-1-[(1S)-1-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-5-methyl-2-(3-phenylpropyl)hexane-1,4-dione
CID 160716549
2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid
CID 22867263
ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate
CID 54098178
(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-ethyl-5-phenyl-N-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1-ylacetyl)pentanamide
CID 67839597
2-amino-N-[(2R)-1-(1,1-dioxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)-1-oxo-4-phenylbutan-2-yl]-2-methylpropanamide;hydrochloride
CID 45264090

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanoate;hydrochloride?
The IUPAC name of ethyl 3-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanoate;hydrochloride (CID 45264542) is ethyl 3-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanoate;hydrochloride?
The canonical SMILES for ethyl 3-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanoate;hydrochloride is CCOC(=O)CCC1CC2(CCN(C(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21.Cl.
What is the InChIKey of ethyl 3-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanoate;hydrochloride?
The InChIKey is KPTRVSSAAPWEMT-GYMGLUJESA-N. The full InChI is InChI=1S/C33H45N3O4.ClH/c1-4-40-29(37)18-17-25-23-33(27-15-9-8-14-26(25)27)19-21-36(22-20-33)30(38)28(35-31(39)32(2,3)34)16-10-13-24-11-6-5-7-12-24;/h5-9,11-12,14-15,25,28H,4,10,13,16-23,34H2,1-3H3,(H,35,39);1H/t25?,28-;/m1./s1.
What are the key properties of ethyl 3-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanoate;hydrochloride?
ethyl 3-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanoate;hydrochloride has a molecular weight of 584.20 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanoate;hydrochloride is sourced from PubChem (CID 45264542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).