5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenyl-N-(2-phenylethyl)benzamide

C29H33NO6 — CID 16664267

IUPAC5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenyl-N-(2-phenylethyl)benzamide
SMILESCO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(-c3ccccc3)c(C(=O)NCCc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C29H33NO6/c1-29(2)26(34-3)24(31)25(32)28(36-29)35-21-14-15-22(20-12-8-5-9-13-20)23(18-21)27(33)30-17-16-19-10-6-4-7-11-19/h4-15,18,24-26,28,31-32H,16-17H2,1-3H3,(H,30,33)/t24-,25+,26+,28+/m0/s1
InChIKeyLGTDZTBRAZTSOI-QALYSUAOSA-N
MW491.58 g/mol
LogP3.58
Rot. Bonds8

About 5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenyl-N-(2-phenylethyl)benzamide

5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenyl-N-(2-phenylethyl)benzamide (PubChem CID 16664267) has the molecular formula C29H33NO6 and a molecular weight of 491.58 g/mol. Its IUPAC name is 5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenyl-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenyl-N-(2-phenylethyl)benzamide
PubChem CID16664267
Molecular FormulaC29H33NO6
Molecular Weight491.58 g/mol
Exact Mass491.23
IUPAC Name5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenyl-N-(2-phenylethyl)benzamide
SMILESCO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(-c3ccccc3)c(C(=O)NCCc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C29H33NO6/c1-29(2)26(34-3)24(31)25(32)28(36-29)35-21-14-15-22(20-12-8-5-9-13-20)23(18-21)27(33)30-17-16-19-10-6-4-7-11-19/h4-15,18,24-26,28,31-32H,16-17H2,1-3H3,(H,30,33)/t24-,25+,26+,28+/m0/s1
InChIKeyLGTDZTBRAZTSOI-QALYSUAOSA-N
XLogP3.58
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Cemdomespib
CID 60148493
5-[4-[(2~{r},3~{s},4~{s},5~{s},6~{r})-6-(Hydroxymethyl)-3,4,5-Tris(Oxidanyl)oxan-2-Yl]oxy-3-Methyl-Phenyl]-~{n}1,~{n}3-Dimethyl-Benzene-1,3-Dicarboxamide
CID 57413592
3-[4-[(2~{r},3~{s},4~{s},5~{s},6~{r})-6-(Hydroxymethyl)-3,4,5-Tris(Oxidanyl)oxan-2-Yl]oxy-3-Methyl-Phenyl]-~{n}-Methyl-Benzamide
CID 57413864
N-Benzyl-3-(alpha-D-galactopyranosyloxy)benzamide
CID 445579
N-methyl-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide
CID 46838220
1-N,3-N-dimethyl-5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide
CID 46838771
Dihydroxyacidissiminol
CID 101676196
3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[2-[2-[[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethoxy]ethoxy]ethyl]benzamide
CID 46837520
3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[2-[[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethoxy]ethyl]benzamide
CID 46837658
N1,N3-Dimethyl-5-[3-(trifluoromethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]benzene-1,3-dicarboxamide
CID 57413591
N-methyl-3-[3-(trifluoromethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide
CID 57413865
N-(2-hydroxyethyl)-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide
CID 57413868

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenyl-N-(2-phenylethyl)benzamide?
The IUPAC name of 5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenyl-N-(2-phenylethyl)benzamide (CID 16664267) is 5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenyl-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenyl-N-(2-phenylethyl)benzamide?
The canonical SMILES for 5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenyl-N-(2-phenylethyl)benzamide is CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(-c3ccccc3)c(C(=O)NCCc3ccccc3)c2)OC1(C)C.
What is the InChIKey of 5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenyl-N-(2-phenylethyl)benzamide?
The InChIKey is LGTDZTBRAZTSOI-QALYSUAOSA-N. The full InChI is InChI=1S/C29H33NO6/c1-29(2)26(34-3)24(31)25(32)28(36-29)35-21-14-15-22(20-12-8-5-9-13-20)23(18-21)27(33)30-17-16-19-10-6-4-7-11-19/h4-15,18,24-26,28,31-32H,16-17H2,1-3H3,(H,30,33)/t24-,25+,26+,28+/m0/s1.
What are the key properties of 5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenyl-N-(2-phenylethyl)benzamide?
5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenyl-N-(2-phenylethyl)benzamide has a molecular weight of 491.58 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenyl-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 16664267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).