N-[(2R)-6-amino-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexan-2-yl]-3-phenylpropanamide;hydrochloride

C35H46ClN5O3 — CID 155532427

IUPACN-[(2R)-6-amino-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexan-2-yl]-3-phenylpropanamide;hydrochloride
SMILESCC(C)CCOc1ccccc1-c1ccccc1OCc1cn(C[C@@H](CCCCN)NC(=O)CCc2ccccc2)nn1.Cl
InChIInChI=1S/C35H45N5O3.ClH/c1-27(2)21-23-42-33-17-8-6-15-31(33)32-16-7-9-18-34(32)43-26-30-25-40(39-38-30)24-29(14-10-11-22-36)37-35(41)20-19-28-12-4-3-5-13-28;/h3-9,12-13,15-18,25,27,29H,10-11,14,19-24,26,36H2,1-2H3,(H,37,41);1H/t29-;/m1./s1
InChIKeyLOQNKWKXMHFVKR-XXIQNXCHSA-N
MW620.24 g/mol
LogP6.62
Rot. Bonds18

About N-[(2R)-6-amino-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexan-2-yl]-3-phenylpropanamide;hydrochloride

N-[(2R)-6-amino-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexan-2-yl]-3-phenylpropanamide;hydrochloride (PubChem CID 155532427) has the molecular formula C35H46ClN5O3 and a molecular weight of 620.24 g/mol. Its IUPAC name is N-[(2R)-6-amino-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexan-2-yl]-3-phenylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[(2R)-6-amino-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexan-2-yl]-3-phenylpropanamide;hydrochloride
PubChem CID155532427
Molecular FormulaC35H46ClN5O3
Molecular Weight620.24 g/mol
Exact Mass619.33
IUPAC NameN-[(2R)-6-amino-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexan-2-yl]-3-phenylpropanamide;hydrochloride
SMILESCC(C)CCOc1ccccc1-c1ccccc1OCc1cn(C[C@@H](CCCCN)NC(=O)CCc2ccccc2)nn1.Cl
InChIInChI=1S/C35H45N5O3.ClH/c1-27(2)21-23-42-33-17-8-6-15-31(33)32-16-7-9-18-34(32)43-26-30-25-40(39-38-30)24-29(14-10-11-22-36)37-35(41)20-19-28-12-4-3-5-13-28;/h3-9,12-13,15-18,25,27,29H,10-11,14,19-24,26,36H2,1-2H3,(H,37,41);1H/t29-;/m1./s1
InChIKeyLOQNKWKXMHFVKR-XXIQNXCHSA-N
XLogP6.62
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.24
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-6-amino-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexan-2-yl]-3-phenylpropanamide;hydrochloride?
The IUPAC name of N-[(2R)-6-amino-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexan-2-yl]-3-phenylpropanamide;hydrochloride (CID 155532427) is N-[(2R)-6-amino-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexan-2-yl]-3-phenylpropanamide;hydrochloride.
What is the SMILES notation for N-[(2R)-6-amino-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexan-2-yl]-3-phenylpropanamide;hydrochloride?
The canonical SMILES for N-[(2R)-6-amino-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexan-2-yl]-3-phenylpropanamide;hydrochloride is CC(C)CCOc1ccccc1-c1ccccc1OCc1cn(C[C@@H](CCCCN)NC(=O)CCc2ccccc2)nn1.Cl.
What is the InChIKey of N-[(2R)-6-amino-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexan-2-yl]-3-phenylpropanamide;hydrochloride?
The InChIKey is LOQNKWKXMHFVKR-XXIQNXCHSA-N. The full InChI is InChI=1S/C35H45N5O3.ClH/c1-27(2)21-23-42-33-17-8-6-15-31(33)32-16-7-9-18-34(32)43-26-30-25-40(39-38-30)24-29(14-10-11-22-36)37-35(41)20-19-28-12-4-3-5-13-28;/h3-9,12-13,15-18,25,27,29H,10-11,14,19-24,26,36H2,1-2H3,(H,37,41);1H/t29-;/m1./s1.
What are the key properties of N-[(2R)-6-amino-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexan-2-yl]-3-phenylpropanamide;hydrochloride?
N-[(2R)-6-amino-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexan-2-yl]-3-phenylpropanamide;hydrochloride has a molecular weight of 620.24 g/mol, XLogP of 6.62, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-6-amino-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexan-2-yl]-3-phenylpropanamide;hydrochloride is sourced from PubChem (CID 155532427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).