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

C31H43ClN4O3 — CID 45265877

IUPAC(1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride
SMILESCCNC(=O)[C@@H]1CC2(CCN(C(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21.Cl
InChIInChI=1S/C31H42N4O3.ClH/c1-4-33-27(36)24-21-31(25-15-9-8-14-23(24)25)17-19-35(20-18-31)28(37)26(34-29(38)30(2,3)32)16-10-13-22-11-6-5-7-12-22;/h5-9,11-12,14-15,24,26H,4,10,13,16-21,32H2,1-3H3,(H,33,36)(H,34,38);1H/t24-,26-;/m1./s1
InChIKeyCETPBMKTJYIDLA-KIYHWMLUSA-N
MW555.16 g/mol
LogP3.84
Rot. Bonds9

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

(1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride (PubChem CID 45265877) has the molecular formula C31H43ClN4O3 and a molecular weight of 555.16 g/mol. Its IUPAC name is (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-ethylspiro[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-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride
PubChem CID45265877
Molecular FormulaC31H43ClN4O3
Molecular Weight555.16 g/mol
Exact Mass554.30
IUPAC Name(1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride
SMILESCCNC(=O)[C@@H]1CC2(CCN(C(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21.Cl
InChIInChI=1S/C31H42N4O3.ClH/c1-4-33-27(36)24-21-31(25-15-9-8-14-23(24)25)17-19-35(20-18-31)28(37)26(34-29(38)30(2,3)32)16-10-13-22-11-6-5-7-12-22;/h5-9,11-12,14-15,24,26H,4,10,13,16-21,32H2,1-3H3,(H,33,36)(H,34,38);1H/t24-,26-;/m1./s1
InChIKeyCETPBMKTJYIDLA-KIYHWMLUSA-N
XLogP3.84
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.16
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride with MolForge

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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-ethylspiro[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-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride (CID 45265877) is (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-ethylspiro[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-ethylspiro[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-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride is CCNC(=O)[C@@H]1CC2(CCN(C(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21.Cl.
What is the InChIKey of (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride?
The InChIKey is CETPBMKTJYIDLA-KIYHWMLUSA-N. The full InChI is InChI=1S/C31H42N4O3.ClH/c1-4-33-27(36)24-21-31(25-15-9-8-14-23(24)25)17-19-35(20-18-31)28(37)26(34-29(38)30(2,3)32)16-10-13-22-11-6-5-7-12-22;/h5-9,11-12,14-15,24,26H,4,10,13,16-21,32H2,1-3H3,(H,33,36)(H,34,38);1H/t24-,26-;/m1./s1.
What are the key properties of (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride?
(1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride has a molecular weight of 555.16 g/mol, XLogP of 3.84, 9 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]-N-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride is sourced from PubChem (CID 45265877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).