N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(3-methylphenyl)acetamide

C29H44N2O5 — CID 73034265

IUPACN-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(3-methylphenyl)acetamide
SMILESCOCCCOc1cc(CC(CC(N)C(O)CNC(=O)Cc2cccc(C)c2)C(C)C)ccc1OC
InChIInChI=1S/C29H44N2O5/c1-20(2)24(15-23-10-11-27(35-5)28(16-23)36-13-7-12-34-4)18-25(30)26(32)19-31-29(33)17-22-9-6-8-21(3)14-22/h6,8-11,14,16,20,24-26,32H,7,12-13,15,17-19,30H2,1-5H3,(H,31,33)
InChIKeyHPVCUPLNGWPRAN-UHFFFAOYSA-N
MW500.68 g/mol
LogP3.67
Rot. Bonds16

About N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(3-methylphenyl)acetamide

N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(3-methylphenyl)acetamide (PubChem CID 73034265) has the molecular formula C29H44N2O5 and a molecular weight of 500.68 g/mol. Its IUPAC name is N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(3-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(3-methylphenyl)acetamide
PubChem CID73034265
Molecular FormulaC29H44N2O5
Molecular Weight500.68 g/mol
Exact Mass500.33
IUPAC NameN-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(3-methylphenyl)acetamide
SMILESCOCCCOc1cc(CC(CC(N)C(O)CNC(=O)Cc2cccc(C)c2)C(C)C)ccc1OC
InChIInChI=1S/C29H44N2O5/c1-20(2)24(15-23-10-11-27(35-5)28(16-23)36-13-7-12-34-4)18-25(30)26(32)19-31-29(33)17-22-9-6-8-21(3)14-22/h6,8-11,14,16,20,24-26,32H,7,12-13,15,17-19,30H2,1-5H3,(H,31,33)
InChIKeyHPVCUPLNGWPRAN-UHFFFAOYSA-N
XLogP3.67
TPSA103.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.68
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-3-phenylpropanamide
CID 68576047
N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]benzamide;hydrochloride
CID 68576067
(2R)-N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-3,3-dimethylbutanamide;hydrochloride
CID 68693039
N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-2-methylpropanamide
CID 68576305
N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclohexylacetamide
CID 72986934
N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-2-methylpropanamide;hydrochloride
CID 68576302
N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methyl-2-(4-methylphenyl)propanamide;hydrochloride
CID 68693720
N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propanamide
CID 87502757
N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylpentanamide
CID 68576835
N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(3-fluorophenyl)-2-methylpropanamide
CID 68576418
N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylpentanamide;hydrochloride
CID 68576838
N-[(2R,3R,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide
CID 69227113

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(3-methylphenyl)acetamide?
The IUPAC name of N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(3-methylphenyl)acetamide (CID 73034265) is N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(3-methylphenyl)acetamide.
What is the SMILES notation for N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(3-methylphenyl)acetamide?
The canonical SMILES for N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(3-methylphenyl)acetamide is COCCCOc1cc(CC(CC(N)C(O)CNC(=O)Cc2cccc(C)c2)C(C)C)ccc1OC.
What is the InChIKey of N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(3-methylphenyl)acetamide?
The InChIKey is HPVCUPLNGWPRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O5/c1-20(2)24(15-23-10-11-27(35-5)28(16-23)36-13-7-12-34-4)18-25(30)26(32)19-31-29(33)17-22-9-6-8-21(3)14-22/h6,8-11,14,16,20,24-26,32H,7,12-13,15,17-19,30H2,1-5H3,(H,31,33).
What are the key properties of N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(3-methylphenyl)acetamide?
N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(3-methylphenyl)acetamide has a molecular weight of 500.68 g/mol, XLogP of 3.67, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(3-methylphenyl)acetamide is sourced from PubChem (CID 73034265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).