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

C35H43ClN4O5 — CID 70343118

IUPACbenzyl N-[(1R)-1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]carbamate;hydrochloride
SMILESCC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCC2(CC1)C[C@@H](NC(=O)OCc1ccccc1)c1ccccc12.Cl
InChIInChI=1S/C35H42N4O5.ClH/c1-34(2,36)32(41)37-30(24-43-22-25-11-5-3-6-12-25)31(40)39-19-17-35(18-20-39)21-29(27-15-9-10-16-28(27)35)38-33(42)44-23-26-13-7-4-8-14-26;/h3-16,29-30H,17-24,36H2,1-2H3,(H,37,41)(H,38,42);1H/t29-,30?;/m1./s1
InChIKeyBJBQXXAHVGJHCA-MNYVEQDMSA-N
MW635.21 g/mol
LogP4.78
Rot. Bonds10

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

benzyl N-[(1R)-1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]carbamate;hydrochloride (PubChem CID 70343118) has the molecular formula C35H43ClN4O5 and a molecular weight of 635.21 g/mol. Its IUPAC name is benzyl N-[(1R)-1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[(1R)-1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]carbamate;hydrochloride
PubChem CID70343118
Molecular FormulaC35H43ClN4O5
Molecular Weight635.21 g/mol
Exact Mass634.29
IUPAC Namebenzyl N-[(1R)-1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]carbamate;hydrochloride
SMILESCC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCC2(CC1)C[C@@H](NC(=O)OCc1ccccc1)c1ccccc12.Cl
InChIInChI=1S/C35H42N4O5.ClH/c1-34(2,36)32(41)37-30(24-43-22-25-11-5-3-6-12-25)31(40)39-19-17-35(18-20-39)21-29(27-15-9-10-16-28(27)35)38-33(42)44-23-26-13-7-4-8-14-26;/h3-16,29-30H,17-24,36H2,1-2H3,(H,37,41)(H,38,42);1H/t29-,30?;/m1./s1
InChIKeyBJBQXXAHVGJHCA-MNYVEQDMSA-N
XLogP4.78
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.21
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-[(2R)-1-[1-(methanesulfonamido)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 22867399
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 (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate;hydrochloride
CID 45260780
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
2-amino-2-methyl-N-[(2R)-1-[1-[methyl(methylsulfonyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;hydrochloride
CID 22867412
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-[(2R)-1-oxo-3-phenylmethoxy-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]propanamide;hydrochloride
CID 22867367
2-amino-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;methanesulfonic acid
CID 6450830
2-amino-2-methyl-N-[1-oxo-1-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-phenylmethoxypropan-2-yl]propanamide;hydrochloride
CID 19030521
methyl 1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[indene-3,4'-piperidine]-1-carboxylate
CID 57283535
2-amino-N-[1-[1-(benzenesulfonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 19030533
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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R)-1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]carbamate;hydrochloride?
The IUPAC name of benzyl N-[(1R)-1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]carbamate;hydrochloride (CID 70343118) is benzyl N-[(1R)-1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]carbamate;hydrochloride.
What is the SMILES notation for benzyl N-[(1R)-1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]carbamate;hydrochloride?
The canonical SMILES for benzyl N-[(1R)-1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]carbamate;hydrochloride is CC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCC2(CC1)C[C@@H](NC(=O)OCc1ccccc1)c1ccccc12.Cl.
What is the InChIKey of benzyl N-[(1R)-1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]carbamate;hydrochloride?
The InChIKey is BJBQXXAHVGJHCA-MNYVEQDMSA-N. The full InChI is InChI=1S/C35H42N4O5.ClH/c1-34(2,36)32(41)37-30(24-43-22-25-11-5-3-6-12-25)31(40)39-19-17-35(18-20-39)21-29(27-15-9-10-16-28(27)35)38-33(42)44-23-26-13-7-4-8-14-26;/h3-16,29-30H,17-24,36H2,1-2H3,(H,37,41)(H,38,42);1H/t29-,30?;/m1./s1.
What are the key properties of benzyl N-[(1R)-1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]carbamate;hydrochloride?
benzyl N-[(1R)-1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]carbamate;hydrochloride has a molecular weight of 635.21 g/mol, XLogP of 4.78, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R)-1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]carbamate;hydrochloride is sourced from PubChem (CID 70343118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).