[(5S)-6-oxo-6-phenylmethoxy-5-[[(2S)-piperidine-2-carbonyl]amino]hexyl] benzoate;hydrochloride

C26H33ClN2O5 — CID 161374193

IUPAC[(5S)-6-oxo-6-phenylmethoxy-5-[[(2S)-piperidine-2-carbonyl]amino]hexyl] benzoate;hydrochloride
SMILESCl.O=C(OCCCC[C@H](NC(=O)[C@@H]1CCCCN1)C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C26H32N2O5.ClH/c29-24(22-15-7-9-17-27-22)28-23(26(31)33-19-20-11-3-1-4-12-20)16-8-10-18-32-25(30)21-13-5-2-6-14-21;/h1-6,11-14,22-23,27H,7-10,15-19H2,(H,28,29);1H/t22-,23-;/m0./s1
InChIKeyZNAGRBPSGDTDTI-SJEIDVEUSA-N
MW489.01 g/mol
LogP3.81
Rot. Bonds11

About [(5S)-6-oxo-6-phenylmethoxy-5-[[(2S)-piperidine-2-carbonyl]amino]hexyl] benzoate;hydrochloride

[(5S)-6-oxo-6-phenylmethoxy-5-[[(2S)-piperidine-2-carbonyl]amino]hexyl] benzoate;hydrochloride (PubChem CID 161374193) has the molecular formula C26H33ClN2O5 and a molecular weight of 489.01 g/mol. Its IUPAC name is [(5S)-6-oxo-6-phenylmethoxy-5-[[(2S)-piperidine-2-carbonyl]amino]hexyl] benzoate;hydrochloride.

Molecular Properties

Compound Name[(5S)-6-oxo-6-phenylmethoxy-5-[[(2S)-piperidine-2-carbonyl]amino]hexyl] benzoate;hydrochloride
PubChem CID161374193
Molecular FormulaC26H33ClN2O5
Molecular Weight489.01 g/mol
Exact Mass488.21
IUPAC Name[(5S)-6-oxo-6-phenylmethoxy-5-[[(2S)-piperidine-2-carbonyl]amino]hexyl] benzoate;hydrochloride
SMILESCl.O=C(OCCCC[C@H](NC(=O)[C@@H]1CCCCN1)C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C26H32N2O5.ClH/c29-24(22-15-7-9-17-27-22)28-23(26(31)33-19-20-11-3-1-4-12-20)16-8-10-18-32-25(30)21-13-5-2-6-14-21;/h1-6,11-14,22-23,27H,7-10,15-19H2,(H,28,29);1H/t22-,23-;/m0./s1
InChIKeyZNAGRBPSGDTDTI-SJEIDVEUSA-N
XLogP3.81
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.01
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-phenyl-2-(piperidine-2-carbonylamino)propanoate;hydrochloride
CID 119290974
benzyl (4R)-5-amino-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoate
CID 22814959
(2S)-4-phenyl-2-(piperidine-2-carbonylamino)butanoic acid
CID 104983399
benzyl (3S)-2-hydroxy-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate
CID 54550045
benzyl 3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate
CID 174989409
benzyl (2S)-3,3-diphenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate
CID 154612158
benzyl 3-(pyrrolidine-2-carbonylamino)butanoate
CID 18339709
N-(4-phenylbutan-2-yl)piperidine-2-carboxamide;hydrochloride
CID 119262921
benzyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate
CID 90665281
tert-butyl (2R)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoate
CID 10314727
methyl (2S)-2-[[(2S)-2-cyclopropyl-2-(pyrrolidine-2-carbonylamino)acetyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 156628376
N-benzylpiperidine-2-carboxamide;hydrochloride
CID 53410820

Frequently Asked Questions

What is the IUPAC name of [(5S)-6-oxo-6-phenylmethoxy-5-[[(2S)-piperidine-2-carbonyl]amino]hexyl] benzoate;hydrochloride?
The IUPAC name of [(5S)-6-oxo-6-phenylmethoxy-5-[[(2S)-piperidine-2-carbonyl]amino]hexyl] benzoate;hydrochloride (CID 161374193) is [(5S)-6-oxo-6-phenylmethoxy-5-[[(2S)-piperidine-2-carbonyl]amino]hexyl] benzoate;hydrochloride.
What is the SMILES notation for [(5S)-6-oxo-6-phenylmethoxy-5-[[(2S)-piperidine-2-carbonyl]amino]hexyl] benzoate;hydrochloride?
The canonical SMILES for [(5S)-6-oxo-6-phenylmethoxy-5-[[(2S)-piperidine-2-carbonyl]amino]hexyl] benzoate;hydrochloride is Cl.O=C(OCCCC[C@H](NC(=O)[C@@H]1CCCCN1)C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of [(5S)-6-oxo-6-phenylmethoxy-5-[[(2S)-piperidine-2-carbonyl]amino]hexyl] benzoate;hydrochloride?
The InChIKey is ZNAGRBPSGDTDTI-SJEIDVEUSA-N. The full InChI is InChI=1S/C26H32N2O5.ClH/c29-24(22-15-7-9-17-27-22)28-23(26(31)33-19-20-11-3-1-4-12-20)16-8-10-18-32-25(30)21-13-5-2-6-14-21;/h1-6,11-14,22-23,27H,7-10,15-19H2,(H,28,29);1H/t22-,23-;/m0./s1.
What are the key properties of [(5S)-6-oxo-6-phenylmethoxy-5-[[(2S)-piperidine-2-carbonyl]amino]hexyl] benzoate;hydrochloride?
[(5S)-6-oxo-6-phenylmethoxy-5-[[(2S)-piperidine-2-carbonyl]amino]hexyl] benzoate;hydrochloride has a molecular weight of 489.01 g/mol, XLogP of 3.81, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-6-oxo-6-phenylmethoxy-5-[[(2S)-piperidine-2-carbonyl]amino]hexyl] benzoate;hydrochloride is sourced from PubChem (CID 161374193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).