2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid

C29H37N3O5 — CID 22867263

IUPAC2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CC(CC(=O)O)c1ccccc12
InChIInChI=1S/C29H37N3O5/c1-28(2,30)27(36)31-24(19-37-18-20-8-4-3-5-9-20)26(35)32-14-12-29(13-15-32)17-21(16-25(33)34)22-10-6-7-11-23(22)29/h3-11,21,24H,12-19,30H2,1-2H3,(H,31,36)(H,33,34)/t21?,24-/m1/s1
InChIKeyZLZZTPJFJUOMBJ-MQNHUJCZSA-N
MW507.63 g/mol
LogP2.95
Rot. Bonds9

About 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid

2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid (PubChem CID 22867263) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid
PubChem CID22867263
Molecular FormulaC29H37N3O5
Molecular Weight507.63 g/mol
Exact Mass507.27
IUPAC Name2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CC(CC(=O)O)c1ccccc12
InChIInChI=1S/C29H37N3O5/c1-28(2,30)27(36)31-24(19-37-18-20-8-4-3-5-9-20)26(35)32-14-12-29(13-15-32)17-21(16-25(33)34)22-10-6-7-11-23(22)29/h3-11,21,24H,12-19,30H2,1-2H3,(H,31,36)(H,33,34)/t21?,24-/m1/s1
InChIKeyZLZZTPJFJUOMBJ-MQNHUJCZSA-N
XLogP2.95
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-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 (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate;hydrochloride
CID 45260780
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-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 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
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
2-[(1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(5-fluoro-1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid
CID 22867258

Frequently Asked Questions

What is the IUPAC name of 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid?
The IUPAC name of 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid (CID 22867263) is 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid.
What is the SMILES notation for 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid?
The canonical SMILES for 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CC(CC(=O)O)c1ccccc12.
What is the InChIKey of 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid?
The InChIKey is ZLZZTPJFJUOMBJ-MQNHUJCZSA-N. The full InChI is InChI=1S/C29H37N3O5/c1-28(2,30)27(36)31-24(19-37-18-20-8-4-3-5-9-20)26(35)32-14-12-29(13-15-32)17-21(16-25(33)34)22-10-6-7-11-23(22)29/h3-11,21,24H,12-19,30H2,1-2H3,(H,31,36)(H,33,34)/t21?,24-/m1/s1.
What are the key properties of 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid?
2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid has a molecular weight of 507.63 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid is sourced from PubChem (CID 22867263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).