N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide

C33H33NO4S — CID 6699334

IUPACN-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1cccc(-c2ccc([C@H]3O[C@@H](CSc4ccccc4)C[C@@H](c4ccc(CO)cc4)O3)cc2)c1
InChIInChI=1S/C33H33NO4S/c1-23(36)34-20-25-6-5-7-29(18-25)26-14-16-28(17-15-26)33-37-30(22-39-31-8-3-2-4-9-31)19-32(38-33)27-12-10-24(21-35)11-13-27/h2-18,30,32-33,35H,19-22H2,1H3,(H,34,36)/t30-,32+,33+/m1/s1
InChIKeyXKEZJTLJMKNTPF-JXFVGPSASA-N
MW539.70 g/mol
LogP6.82
Rot. Bonds9

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

N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide (PubChem CID 6699334) has the molecular formula C33H33NO4S and a molecular weight of 539.70 g/mol. Its IUPAC name is N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
PubChem CID6699334
Molecular FormulaC33H33NO4S
Molecular Weight539.70 g/mol
Exact Mass539.21
IUPAC NameN-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1cccc(-c2ccc([C@H]3O[C@@H](CSc4ccccc4)C[C@@H](c4ccc(CO)cc4)O3)cc2)c1
InChIInChI=1S/C33H33NO4S/c1-23(36)34-20-25-6-5-7-29(18-25)26-14-16-28(17-15-26)33-37-30(22-39-31-8-3-2-4-9-31)19-32(38-33)27-12-10-24(21-35)11-13-27/h2-18,30,32-33,35H,19-22H2,1H3,(H,34,36)/t30-,32+,33+/m1/s1
InChIKeyXKEZJTLJMKNTPF-JXFVGPSASA-N
XLogP6.82
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.70
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2S,4S,6R)-2-[4-[3-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6696147
N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6694058
N'-hydroxy-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
CID 6676398
N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 5224950
N-[[3-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 5146246
N-[4-[[(2S,4S,6R)-2-[4-[3-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
CID 6696812
methyl (2S)-2-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6693845
N-[4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[3-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
CID 6702309
5-[[3-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 6674738
4-[[(2S,4S,6R)-2-[4-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6696151
N-[[3-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6697357
N-[[3-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6702191

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide?
The IUPAC name of N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide (CID 6699334) is N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide is CC(=O)NCc1cccc(-c2ccc([C@H]3O[C@@H](CSc4ccccc4)C[C@@H](c4ccc(CO)cc4)O3)cc2)c1.
What is the InChIKey of N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide?
The InChIKey is XKEZJTLJMKNTPF-JXFVGPSASA-N. The full InChI is InChI=1S/C33H33NO4S/c1-23(36)34-20-25-6-5-7-29(18-25)26-14-16-28(17-15-26)33-37-30(22-39-31-8-3-2-4-9-31)19-32(38-33)27-12-10-24(21-35)11-13-27/h2-18,30,32-33,35H,19-22H2,1H3,(H,34,36)/t30-,32+,33+/m1/s1.
What are the key properties of N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide?
N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide has a molecular weight of 539.70 g/mol, XLogP of 6.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 6699334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).