(4S,5R)-5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-phenylmethoxytridecanamide

C28H41NO4 — CID 102479875

IUPAC(4S,5R)-5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-phenylmethoxytridecanamide
SMILESCCCCCCCC[C@@H](O)[C@H](CCC(=O)NCc1ccc(OC)cc1)OCc1ccccc1
InChIInChI=1S/C28H41NO4/c1-3-4-5-6-7-11-14-26(30)27(33-22-24-12-9-8-10-13-24)19-20-28(31)29-21-23-15-17-25(32-2)18-16-23/h8-10,12-13,15-18,26-27,30H,3-7,11,14,19-22H2,1-2H3,(H,29,31)/t26-,27+/m1/s1
InChIKeySAHQDHPSGKVYLK-SXOMAYOGSA-N
MW455.64 g/mol
LogP5.79
Rot. Bonds17

About (4S,5R)-5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-phenylmethoxytridecanamide

(4S,5R)-5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-phenylmethoxytridecanamide (PubChem CID 102479875) has the molecular formula C28H41NO4 and a molecular weight of 455.64 g/mol. Its IUPAC name is (4S,5R)-5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-phenylmethoxytridecanamide.

Molecular Properties

Compound Name(4S,5R)-5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-phenylmethoxytridecanamide
PubChem CID102479875
Molecular FormulaC28H41NO4
Molecular Weight455.64 g/mol
Exact Mass455.30
IUPAC Name(4S,5R)-5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-phenylmethoxytridecanamide
SMILESCCCCCCCC[C@@H](O)[C@H](CCC(=O)NCc1ccc(OC)cc1)OCc1ccccc1
InChIInChI=1S/C28H41NO4/c1-3-4-5-6-7-11-14-26(30)27(33-22-24-12-9-8-10-13-24)19-20-28(31)29-21-23-15-17-25(32-2)18-16-23/h8-10,12-13,15-18,26-27,30H,3-7,11,14,19-22H2,1-2H3,(H,29,31)/t26-,27+/m1/s1
InChIKeySAHQDHPSGKVYLK-SXOMAYOGSA-N
XLogP5.79
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-phenylmethoxyhexanamide
CID 135020165
barium(2+);bis(5-hydroxy-4-phenylmethoxyoctadecanoate)
CID 101300082
N-[(4-methoxyphenyl)methyl]pentanamide
CID 2169969
(2S)-2-phenylmethoxyhenicosane-1,3-diol
CID 70526440
N-benzylundecanamide
CID 5078198
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
1-(heptan-2-yloxymethyl)-4-methoxybenzene
CID 142701861
N-benzyl-4-[(4-methoxyphenyl)methyl]hex-5-enamide
CID 10519970
4-[(4S)-1-(benzylamino)-1-oxodecan-4-yl]oxy-4-oxobutanoic acid
CID 10691000
N-[(4-methoxyphenyl)methyl]-4-phenoxybutanamide
CID 2569863
N-[(4-propan-2-yloxyphenyl)methyl]tetradecanamide
CID 54792167
N-benzyl-3-(4-methoxyphenoxy)propanamide
CID 974838

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-phenylmethoxytridecanamide?
The IUPAC name of (4S,5R)-5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-phenylmethoxytridecanamide (CID 102479875) is (4S,5R)-5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-phenylmethoxytridecanamide.
What is the SMILES notation for (4S,5R)-5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-phenylmethoxytridecanamide?
The canonical SMILES for (4S,5R)-5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-phenylmethoxytridecanamide is CCCCCCCC[C@@H](O)[C@H](CCC(=O)NCc1ccc(OC)cc1)OCc1ccccc1.
What is the InChIKey of (4S,5R)-5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-phenylmethoxytridecanamide?
The InChIKey is SAHQDHPSGKVYLK-SXOMAYOGSA-N. The full InChI is InChI=1S/C28H41NO4/c1-3-4-5-6-7-11-14-26(30)27(33-22-24-12-9-8-10-13-24)19-20-28(31)29-21-23-15-17-25(32-2)18-16-23/h8-10,12-13,15-18,26-27,30H,3-7,11,14,19-22H2,1-2H3,(H,29,31)/t26-,27+/m1/s1.
What are the key properties of (4S,5R)-5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-phenylmethoxytridecanamide?
(4S,5R)-5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-phenylmethoxytridecanamide has a molecular weight of 455.64 g/mol, XLogP of 5.79, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-phenylmethoxytridecanamide is sourced from PubChem (CID 102479875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).