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

C30H40ClN3O5 — CID 45260780

IUPACethyl (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate;hydrochloride
SMILESCCOC(=O)[C@@H]1CC2(CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21.Cl
InChIInChI=1S/C30H39N3O5.ClH/c1-4-38-27(35)23-18-30(24-13-9-8-12-22(23)24)14-16-33(17-15-30)26(34)25(32-28(36)29(2,3)31)20-37-19-21-10-6-5-7-11-21;/h5-13,23,25H,4,14-20,31H2,1-3H3,(H,32,36);1H/t23-,25-;/m1./s1
InChIKeyNIQSXBXQZDRESV-ZHEQYFEDSA-N
MW558.12 g/mol
LogP3.46
Rot. Bonds9

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

ethyl (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate;hydrochloride (PubChem CID 45260780) has the molecular formula C30H40ClN3O5 and a molecular weight of 558.12 g/mol. Its IUPAC name is ethyl (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate;hydrochloride
PubChem CID45260780
Molecular FormulaC30H40ClN3O5
Molecular Weight558.12 g/mol
Exact Mass557.27
IUPAC Nameethyl (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate;hydrochloride
SMILESCCOC(=O)[C@@H]1CC2(CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21.Cl
InChIInChI=1S/C30H39N3O5.ClH/c1-4-38-27(35)23-18-30(24-13-9-8-12-22(23)24)14-16-33(17-15-30)26(34)25(32-28(36)29(2,3)31)20-37-19-21-10-6-5-7-11-21;/h5-13,23,25H,4,14-20,31H2,1-3H3,(H,32,36);1H/t23-,25-;/m1./s1
InChIKeyNIQSXBXQZDRESV-ZHEQYFEDSA-N
XLogP3.46
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.12
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate;hydrochloride with MolForge

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Related Compounds

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-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid
CID 22867263
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
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
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-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
ethyl (1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate;hydrochloride
CID 45260809
ethyl 1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate
CID 70343590
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
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-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

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate;hydrochloride?
The IUPAC name of ethyl (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate;hydrochloride (CID 45260780) is ethyl (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate;hydrochloride is CCOC(=O)[C@@H]1CC2(CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21.Cl.
What is the InChIKey of ethyl (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate;hydrochloride?
The InChIKey is NIQSXBXQZDRESV-ZHEQYFEDSA-N. The full InChI is InChI=1S/C30H39N3O5.ClH/c1-4-38-27(35)23-18-30(24-13-9-8-12-22(23)24)14-16-33(17-15-30)26(34)25(32-28(36)29(2,3)31)20-37-19-21-10-6-5-7-11-21;/h5-13,23,25H,4,14-20,31H2,1-3H3,(H,32,36);1H/t23-,25-;/m1./s1.
What are the key properties of ethyl (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate;hydrochloride?
ethyl (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate;hydrochloride has a molecular weight of 558.12 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate;hydrochloride is sourced from PubChem (CID 45260780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).