methyl 1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[indene-3,4'-piperidine]-1-carboxylate

C29H35N3O5 — CID 57283535

IUPACmethyl 1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[indene-3,4'-piperidine]-1-carboxylate
SMILESCOC(=O)C1=CC2(CCN(C(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21
InChIInChI=1S/C29H35N3O5/c1-28(2,30)27(35)31-24(19-37-18-20-9-5-4-6-10-20)25(33)32-15-13-29(14-16-32)17-22(26(34)36-3)21-11-7-8-12-23(21)29/h4-12,17,24H,13-16,18-19,30H2,1-3H3,(H,31,35)
InChIKeyWZCLIRODXHIJME-UHFFFAOYSA-N
MW505.62 g/mol
LogP2.56
Rot. Bonds8

About methyl 1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[indene-3,4'-piperidine]-1-carboxylate

methyl 1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[indene-3,4'-piperidine]-1-carboxylate (PubChem CID 57283535) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is methyl 1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[indene-3,4'-piperidine]-1-carboxylate.

Molecular Properties

Compound Namemethyl 1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[indene-3,4'-piperidine]-1-carboxylate
PubChem CID57283535
Molecular FormulaC29H35N3O5
Molecular Weight505.62 g/mol
Exact Mass505.26
IUPAC Namemethyl 1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[indene-3,4'-piperidine]-1-carboxylate
SMILESCOC(=O)C1=CC2(CCN(C(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21
InChIInChI=1S/C29H35N3O5/c1-28(2,30)27(35)31-24(19-37-18-20-9-5-4-6-10-20)25(33)32-15-13-29(14-16-32)17-22(26(34)36-3)21-11-7-8-12-23(21)29/h4-12,17,24H,13-16,18-19,30H2,1-3H3,(H,31,35)
InChIKeyWZCLIRODXHIJME-UHFFFAOYSA-N
XLogP2.56
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[1-oxo-1-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-phenylmethoxypropan-2-yl]propanamide;hydrochloride
CID 19030521
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-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;methanesulfonic acid
CID 6450830
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 (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate;hydrochloride
CID 45260780
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
ethyl 2-[1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate
CID 67461527
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
2-amino-N-[1-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 19030482

Frequently Asked Questions

What is the IUPAC name of methyl 1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[indene-3,4'-piperidine]-1-carboxylate?
The IUPAC name of methyl 1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[indene-3,4'-piperidine]-1-carboxylate (CID 57283535) is methyl 1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[indene-3,4'-piperidine]-1-carboxylate.
What is the SMILES notation for methyl 1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[indene-3,4'-piperidine]-1-carboxylate?
The canonical SMILES for methyl 1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[indene-3,4'-piperidine]-1-carboxylate is COC(=O)C1=CC2(CCN(C(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21.
What is the InChIKey of methyl 1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[indene-3,4'-piperidine]-1-carboxylate?
The InChIKey is WZCLIRODXHIJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-28(2,30)27(35)31-24(19-37-18-20-9-5-4-6-10-20)25(33)32-15-13-29(14-16-32)17-22(26(34)36-3)21-11-7-8-12-23(21)29/h4-12,17,24H,13-16,18-19,30H2,1-3H3,(H,31,35).
What are the key properties of methyl 1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[indene-3,4'-piperidine]-1-carboxylate?
methyl 1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[indene-3,4'-piperidine]-1-carboxylate has a molecular weight of 505.62 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[indene-3,4'-piperidine]-1-carboxylate is sourced from PubChem (CID 57283535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).