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

C34H35NO5S — CID 6689935

IUPACN-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide
SMILESCOc1ccccc1SC[C@@H]1O[C@H](c2ccc(CNC(=O)c3ccccc3)cc2)OC(c2ccc(CO)cc2)[C@@H]1C
InChIInChI=1S/C34H35NO5S/c1-23-30(22-41-31-11-7-6-10-29(31)38-2)39-34(40-32(23)26-16-14-25(21-36)15-17-26)28-18-12-24(13-19-28)20-35-33(37)27-8-4-3-5-9-27/h3-19,23,30,32,34,36H,20-22H2,1-2H3,(H,35,37)/t23-,30+,32?,34+/m1/s1
InChIKeyHMSUCAXKIGKWQT-ZDDYNULDSA-N
MW569.72 g/mol
LogP6.70
Rot. Bonds10

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

N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide (PubChem CID 6689935) has the molecular formula C34H35NO5S and a molecular weight of 569.72 g/mol. Its IUPAC name is N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide
PubChem CID6689935
Molecular FormulaC34H35NO5S
Molecular Weight569.72 g/mol
Exact Mass569.22
IUPAC NameN-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide
SMILESCOc1ccccc1SC[C@@H]1O[C@H](c2ccc(CNC(=O)c3ccccc3)cc2)OC(c2ccc(CO)cc2)[C@@H]1C
InChIInChI=1S/C34H35NO5S/c1-23-30(22-41-31-11-7-6-10-29(31)38-2)39-34(40-32(23)26-16-14-25(21-36)15-17-26)28-18-12-24(13-19-28)20-35-33(37)27-8-4-3-5-9-27/h3-19,23,30,32,34,36H,20-22H2,1-2H3,(H,35,37)/t23-,30+,32?,34+/m1/s1
InChIKeyHMSUCAXKIGKWQT-ZDDYNULDSA-N
XLogP6.70
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.72
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide with MolForge

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Related Compounds

1-ethyl-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6684205
4-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid
CID 6684200
1-benzyl-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 3426720
[4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 6684188
6-acetamido-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide
CID 4583030
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
5-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 6684224
prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
CID 4284890
N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide
CID 6683846
2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[(quinoxaline-2-carbonylamino)methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4225727
[4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 6684211
N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide
CID 6686373

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide?
The IUPAC name of N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide (CID 6689935) is N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide.
What is the SMILES notation for N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide?
The canonical SMILES for N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide is COc1ccccc1SC[C@@H]1O[C@H](c2ccc(CNC(=O)c3ccccc3)cc2)OC(c2ccc(CO)cc2)[C@@H]1C.
What is the InChIKey of N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide?
The InChIKey is HMSUCAXKIGKWQT-ZDDYNULDSA-N. The full InChI is InChI=1S/C34H35NO5S/c1-23-30(22-41-31-11-7-6-10-29(31)38-2)39-34(40-32(23)26-16-14-25(21-36)15-17-26)28-18-12-24(13-19-28)20-35-33(37)27-8-4-3-5-9-27/h3-19,23,30,32,34,36H,20-22H2,1-2H3,(H,35,37)/t23-,30+,32?,34+/m1/s1.
What are the key properties of N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide?
N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide has a molecular weight of 569.72 g/mol, XLogP of 6.70, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 6689935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).