(1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride

C29H39ClN4O3 — CID 45263511

IUPAC(1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride
SMILESCC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)C[C@@H](C(N)=O)c1ccccc12.Cl
InChIInChI=1S/C29H38N4O3.ClH/c1-28(2,31)27(36)32-24(14-8-11-20-9-4-3-5-10-20)26(35)33-17-15-29(16-18-33)19-22(25(30)34)21-12-6-7-13-23(21)29;/h3-7,9-10,12-13,22,24H,8,11,14-19,31H2,1-2H3,(H2,30,34)(H,32,36);1H/t22-,24-;/m1./s1
InChIKeyBOTGIBXXFRSNLU-NOURSWRJSA-N
MW527.11 g/mol
LogP3.19
Rot. Bonds8

About (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride

(1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride (PubChem CID 45263511) has the molecular formula C29H39ClN4O3 and a molecular weight of 527.11 g/mol. Its IUPAC name is (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride
PubChem CID45263511
Molecular FormulaC29H39ClN4O3
Molecular Weight527.11 g/mol
Exact Mass526.27
IUPAC Name(1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride
SMILESCC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)C[C@@H](C(N)=O)c1ccccc12.Cl
InChIInChI=1S/C29H38N4O3.ClH/c1-28(2,31)27(36)32-24(14-8-11-20-9-4-3-5-10-20)26(35)33-17-15-29(16-18-33)19-22(25(30)34)21-12-6-7-13-23(21)29;/h3-7,9-10,12-13,22,24H,8,11,14-19,31H2,1-2H3,(H2,30,34)(H,32,36);1H/t22-,24-;/m1./s1
InChIKeyBOTGIBXXFRSNLU-NOURSWRJSA-N
XLogP3.19
TPSA118.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.11
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride?
The IUPAC name of (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride (CID 45263511) is (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride.
What is the SMILES notation for (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride?
The canonical SMILES for (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride is CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)C[C@@H](C(N)=O)c1ccccc12.Cl.
What is the InChIKey of (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride?
The InChIKey is BOTGIBXXFRSNLU-NOURSWRJSA-N. The full InChI is InChI=1S/C29H38N4O3.ClH/c1-28(2,31)27(36)32-24(14-8-11-20-9-4-3-5-10-20)26(35)33-17-15-29(16-18-33)19-22(25(30)34)21-12-6-7-13-23(21)29;/h3-7,9-10,12-13,22,24H,8,11,14-19,31H2,1-2H3,(H2,30,34)(H,32,36);1H/t22-,24-;/m1./s1.
What are the key properties of (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride?
(1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride has a molecular weight of 527.11 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride is sourced from PubChem (CID 45263511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).