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

C28H36ClN3O5 — CID 45260786

IUPAC(1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylic acid;hydrochloride
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)C[C@H](C(=O)O)c1ccccc12.Cl
InChIInChI=1S/C28H35N3O5.ClH/c1-27(2,29)26(35)30-23(18-36-17-19-8-4-3-5-9-19)24(32)31-14-12-28(13-15-31)16-21(25(33)34)20-10-6-7-11-22(20)28;/h3-11,21,23H,12-18,29H2,1-2H3,(H,30,35)(H,33,34);1H/t21-,23+;/m0./s1
InChIKeyXHTXFOMHLXWXBT-ITOBZAKTSA-N
MW530.07 g/mol
LogP2.98
Rot. Bonds8

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

(1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylic acid;hydrochloride (PubChem CID 45260786) has the molecular formula C28H36ClN3O5 and a molecular weight of 530.07 g/mol. Its IUPAC name is (1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylic acid;hydrochloride
PubChem CID45260786
Molecular FormulaC28H36ClN3O5
Molecular Weight530.07 g/mol
Exact Mass529.23
IUPAC Name(1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylic acid;hydrochloride
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)C[C@H](C(=O)O)c1ccccc12.Cl
InChIInChI=1S/C28H35N3O5.ClH/c1-27(2,29)26(35)30-23(18-36-17-19-8-4-3-5-9-19)24(32)31-14-12-28(13-15-31)16-21(25(33)34)20-10-6-7-11-22(20)28;/h3-11,21,23H,12-18,29H2,1-2H3,(H,30,35)(H,33,34);1H/t21-,23+;/m0./s1
InChIKeyXHTXFOMHLXWXBT-ITOBZAKTSA-N
XLogP2.98
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.07
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylic acid;hydrochloride?
The IUPAC name of (1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylic acid;hydrochloride (CID 45260786) is (1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylic acid;hydrochloride.
What is the SMILES notation for (1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylic acid;hydrochloride?
The canonical SMILES for (1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylic acid;hydrochloride is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)C[C@H](C(=O)O)c1ccccc12.Cl.
What is the InChIKey of (1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylic acid;hydrochloride?
The InChIKey is XHTXFOMHLXWXBT-ITOBZAKTSA-N. The full InChI is InChI=1S/C28H35N3O5.ClH/c1-27(2,29)26(35)30-23(18-36-17-19-8-4-3-5-9-19)24(32)31-14-12-28(13-15-31)16-21(25(33)34)20-10-6-7-11-22(20)28;/h3-11,21,23H,12-18,29H2,1-2H3,(H,30,35)(H,33,34);1H/t21-,23+;/m0./s1.
What are the key properties of (1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylic acid;hydrochloride?
(1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylic acid;hydrochloride has a molecular weight of 530.07 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 45260786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).