N-benzyl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylbenzamide

C28H31NO6 — CID 16664408

IUPACN-benzyl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylbenzamide
SMILESCO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](Oc2ccc(-c3ccccc3)c(C(=O)NCc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C28H31NO6/c1-28(2)25(33-3)23(30)24(31)27(35-28)34-20-14-15-21(19-12-8-5-9-13-19)22(16-20)26(32)29-17-18-10-6-4-7-11-18/h4-16,23-25,27,30-31H,17H2,1-3H3,(H,29,32)/t23-,24+,25+,27-/m0/s1
InChIKeyLHAMLHSJSZJTLB-FCRYVSRXSA-N
MW477.56 g/mol
LogP3.53
Rot. Bonds7

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

N-benzyl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylbenzamide (PubChem CID 16664408) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is N-benzyl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylbenzamide.

Molecular Properties

Compound NameN-benzyl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylbenzamide
PubChem CID16664408
Molecular FormulaC28H31NO6
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC NameN-benzyl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylbenzamide
SMILESCO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](Oc2ccc(-c3ccccc3)c(C(=O)NCc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C28H31NO6/c1-28(2)25(33-3)23(30)24(31)27(35-28)34-20-14-15-21(19-12-8-5-9-13-19)22(16-20)26(32)29-17-18-10-6-4-7-11-18/h4-16,23-25,27,30-31H,17H2,1-3H3,(H,29,32)/t23-,24+,25+,27-/m0/s1
InChIKeyLHAMLHSJSZJTLB-FCRYVSRXSA-N
XLogP3.53
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-methoxyphenyl)benzamide
CID 102086891
N-benzyl-5-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-2-(4-phenoxyphenyl)benzamide
CID 73302594
N-benzyl-5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-phenoxyphenyl)benzamide
CID 16664653
5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-methoxyphenyl)-N-(3-phenylpropyl)benzamide
CID 16664400
2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(2-phenylethyl)benzamide
CID 16665005
N-[2-[4-[(3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylphenyl]ethyl]acetamide
CID 71696412
2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(3-phenylpropyl)benzamide
CID 16665001
N-[2-[4-[(3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 71696417
benzyl N-[7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamate
CID 87265704
2-phenyl-N-(2-phenylethyl)-5-phenylmethoxybenzamide
CID 16663785
N-benzyl-2-(2-chlorophenyl)-5-phenylmethoxybenzamide
CID 16663789
N-benzyl-5-(3,5-dimethylphenyl)-2-pyridin-3-ylbenzamide
CID 91363537

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylbenzamide?
The IUPAC name of N-benzyl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylbenzamide (CID 16664408) is N-benzyl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylbenzamide.
What is the SMILES notation for N-benzyl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylbenzamide?
The canonical SMILES for N-benzyl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylbenzamide is CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](Oc2ccc(-c3ccccc3)c(C(=O)NCc3ccccc3)c2)OC1(C)C.
What is the InChIKey of N-benzyl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylbenzamide?
The InChIKey is LHAMLHSJSZJTLB-FCRYVSRXSA-N. The full InChI is InChI=1S/C28H31NO6/c1-28(2)25(33-3)23(30)24(31)27(35-28)34-20-14-15-21(19-12-8-5-9-13-19)22(16-20)26(32)29-17-18-10-6-4-7-11-18/h4-16,23-25,27,30-31H,17H2,1-3H3,(H,29,32)/t23-,24+,25+,27-/m0/s1.
What are the key properties of N-benzyl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylbenzamide?
N-benzyl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylbenzamide has a molecular weight of 477.56 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylbenzamide is sourced from PubChem (CID 16664408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).