N-[3-[(2S,4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide

C28H31NO5S — CID 6681641

IUPACN-[3-[(2S,4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
SMILESC[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2cccc(NC(=O)c3ccccc3)c2)O[C@@H]1CSCCO
InChIInChI=1S/C28H31NO5S/c1-19-25(18-35-15-14-30)33-28(34-26(19)21-12-10-20(17-31)11-13-21)23-8-5-9-24(16-23)29-27(32)22-6-3-2-4-7-22/h2-13,16,19,25-26,28,30-31H,14-15,17-18H2,1H3,(H,29,32)/t19-,25+,26?,28+/m0/s1
InChIKeyRTLCHAZXDZJJKL-YIBIFSAYSA-N
MW493.63 g/mol
LogP4.95
Rot. Bonds9

About N-[3-[(2S,4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide

N-[3-[(2S,4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide (PubChem CID 6681641) has the molecular formula C28H31NO5S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-[3-[(2S,4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[(2S,4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
PubChem CID6681641
Molecular FormulaC28H31NO5S
Molecular Weight493.63 g/mol
Exact Mass493.19
IUPAC NameN-[3-[(2S,4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
SMILESC[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2cccc(NC(=O)c3ccccc3)c2)O[C@@H]1CSCCO
InChIInChI=1S/C28H31NO5S/c1-19-25(18-35-15-14-30)33-28(34-26(19)21-12-10-20(17-31)11-13-21)23-8-5-9-24(16-23)29-27(32)22-6-3-2-4-7-22/h2-13,16,19,25-26,28,30-31H,14-15,17-18H2,1H3,(H,29,32)/t19-,25+,26?,28+/m0/s1
InChIKeyRTLCHAZXDZJJKL-YIBIFSAYSA-N
XLogP4.95
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.95
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

1-ethyl-3-[3-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
CID 5065486
1-[3-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
CID 4069052
N-[[4-[(2S,4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide
CID 6681664
1-[3-[(4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea
CID 6680461
N-[3-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
CID 6686005
N-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
CID 5110256
2-[[(2R,4R,5S,6S)-2-(3-benzamidophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6690602
N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide
CID 4133604
N-[3-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
CID 6692786
2,3,4,5,6-pentafluoro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide
CID 6688076
N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
CID 6685086
N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide
CID 4166984

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide?
The IUPAC name of N-[3-[(2S,4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide (CID 6681641) is N-[3-[(2S,4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide.
What is the SMILES notation for N-[3-[(2S,4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide?
The canonical SMILES for N-[3-[(2S,4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2cccc(NC(=O)c3ccccc3)c2)O[C@@H]1CSCCO.
What is the InChIKey of N-[3-[(2S,4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide?
The InChIKey is RTLCHAZXDZJJKL-YIBIFSAYSA-N. The full InChI is InChI=1S/C28H31NO5S/c1-19-25(18-35-15-14-30)33-28(34-26(19)21-12-10-20(17-31)11-13-21)23-8-5-9-24(16-23)29-27(32)22-6-3-2-4-7-22/h2-13,16,19,25-26,28,30-31H,14-15,17-18H2,1H3,(H,29,32)/t19-,25+,26?,28+/m0/s1.
What are the key properties of N-[3-[(2S,4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide?
N-[3-[(2S,4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide has a molecular weight of 493.63 g/mol, XLogP of 4.95, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S,4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide is sourced from PubChem (CID 6681641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).