2-[4-(4-phenylbutyl)phenyl]-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide

C24H31NO7 — CID 59745013

IUPAC2-[4-(4-phenylbutyl)phenyl]-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide
SMILESO=C(Cc1ccc(CCCCc2ccccc2)cc1)NO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H31NO7/c26-15-19-21(28)22(29)23(30)24(31-19)32-25-20(27)14-18-12-10-17(11-13-18)9-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,10-13,19,21-24,26,28-30H,4-5,8-9,14-15H2,(H,25,27)/t19-,21-,22+,23-,24+/m1/s1
InChIKeyHQZULIZNWRLFRN-ZXGKGEBGSA-N
MW445.51 g/mol
LogP0.64
Rot. Bonds10

About 2-[4-(4-phenylbutyl)phenyl]-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide

2-[4-(4-phenylbutyl)phenyl]-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide (PubChem CID 59745013) has the molecular formula C24H31NO7 and a molecular weight of 445.51 g/mol. Its IUPAC name is 2-[4-(4-phenylbutyl)phenyl]-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide.

Molecular Properties

Compound Name2-[4-(4-phenylbutyl)phenyl]-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide
PubChem CID59745013
Molecular FormulaC24H31NO7
Molecular Weight445.51 g/mol
Exact Mass445.21
IUPAC Name2-[4-(4-phenylbutyl)phenyl]-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide
SMILESO=C(Cc1ccc(CCCCc2ccccc2)cc1)NO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H31NO7/c26-15-19-21(28)22(29)23(30)24(31-19)32-25-20(27)14-18-12-10-17(11-13-18)9-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,10-13,19,21-24,26,28-30H,4-5,8-9,14-15H2,(H,25,27)/t19-,21-,22+,23-,24+/m1/s1
InChIKeyHQZULIZNWRLFRN-ZXGKGEBGSA-N
XLogP0.64
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 50.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(5-phenylpentoxy)oxane-3,4,5-triol
CID 102065433
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1-methoxy-5-phenylpentoxy)oxane-3,4,5-triol
CID 175108456
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-phenylpentoxy)oxan-3-yl]acetamide
CID 102065434
(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247
2-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]benzoic acid
CID 22819676
2-[3-[5-[4-[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butyl]-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid
CID 71720272
(2S)-3-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 102577490
2-[4-(4-fluorophenyl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 148709502
2-[3-[5-[6-[3-[3-(carboxymethyl)phenyl]-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hexyl]-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid
CID 56603670
2-[3-[5-[5-[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pentyl]-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid
CID 10306340
2-phenyl-N-[(Z)-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]acetamide
CID 5435659

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-phenylbutyl)phenyl]-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide?
The IUPAC name of 2-[4-(4-phenylbutyl)phenyl]-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide (CID 59745013) is 2-[4-(4-phenylbutyl)phenyl]-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide.
What is the SMILES notation for 2-[4-(4-phenylbutyl)phenyl]-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide?
The canonical SMILES for 2-[4-(4-phenylbutyl)phenyl]-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide is O=C(Cc1ccc(CCCCc2ccccc2)cc1)NO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 2-[4-(4-phenylbutyl)phenyl]-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide?
The InChIKey is HQZULIZNWRLFRN-ZXGKGEBGSA-N. The full InChI is InChI=1S/C24H31NO7/c26-15-19-21(28)22(29)23(30)24(31-19)32-25-20(27)14-18-12-10-17(11-13-18)9-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,10-13,19,21-24,26,28-30H,4-5,8-9,14-15H2,(H,25,27)/t19-,21-,22+,23-,24+/m1/s1.
What are the key properties of 2-[4-(4-phenylbutyl)phenyl]-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide?
2-[4-(4-phenylbutyl)phenyl]-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide has a molecular weight of 445.51 g/mol, XLogP of 0.64, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-phenylbutyl)phenyl]-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide is sourced from PubChem (CID 59745013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).