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

C31H43ClN4O4 — CID 45263513

IUPAC(1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-(2-hydroxyethyl)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(=O)NCCO)c1ccccc12.Cl
InChIInChI=1S/C31H42N4O4.ClH/c1-30(2,32)29(39)34-26(14-8-11-22-9-4-3-5-10-22)28(38)35-18-15-31(16-19-35)21-24(27(37)33-17-20-36)23-12-6-7-13-25(23)31;/h3-7,9-10,12-13,24,26,36H,8,11,14-21,32H2,1-2H3,(H,33,37)(H,34,39);1H/t24-,26-;/m1./s1
InChIKeyCXULQCCITNKHLW-KIYHWMLUSA-N
MW571.16 g/mol
LogP2.81
Rot. Bonds10

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

(1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride (PubChem CID 45263513) has the molecular formula C31H43ClN4O4 and a molecular weight of 571.16 g/mol. Its IUPAC name is (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-(2-hydroxyethyl)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]-N-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride
PubChem CID45263513
Molecular FormulaC31H43ClN4O4
Molecular Weight571.16 g/mol
Exact Mass570.30
IUPAC Name(1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-(2-hydroxyethyl)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(=O)NCCO)c1ccccc12.Cl
InChIInChI=1S/C31H42N4O4.ClH/c1-30(2,32)29(39)34-26(14-8-11-22-9-4-3-5-10-22)28(38)35-18-15-31(16-19-35)21-24(27(37)33-17-20-36)23-12-6-7-13-25(23)31;/h3-7,9-10,12-13,24,26,36H,8,11,14-21,32H2,1-2H3,(H,33,37)(H,34,39);1H/t24-,26-;/m1./s1
InChIKeyCXULQCCITNKHLW-KIYHWMLUSA-N
XLogP2.81
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.16
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-(2-hydroxyethyl)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]-N-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride (CID 45263513) is (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-(2-hydroxyethyl)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]-N-(2-hydroxyethyl)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]-N-(2-hydroxyethyl)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(=O)NCCO)c1ccccc12.Cl.
What is the InChIKey of (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride?
The InChIKey is CXULQCCITNKHLW-KIYHWMLUSA-N. The full InChI is InChI=1S/C31H42N4O4.ClH/c1-30(2,32)29(39)34-26(14-8-11-22-9-4-3-5-10-22)28(38)35-18-15-31(16-19-35)21-24(27(37)33-17-20-36)23-12-6-7-13-25(23)31;/h3-7,9-10,12-13,24,26,36H,8,11,14-21,32H2,1-2H3,(H,33,37)(H,34,39);1H/t24-,26-;/m1./s1.
What are the key properties of (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride?
(1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride has a molecular weight of 571.16 g/mol, XLogP of 2.81, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride is sourced from PubChem (CID 45263513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).