(2S,3S,6R)-N-benzyl-6-[2-[benzyl(methyl)amino]ethyl]-3-hydroxy-N-methyloxane-2-carboxamide

C24H32N2O3 — CID 163156617

IUPAC(2S,3S,6R)-N-benzyl-6-[2-[benzyl(methyl)amino]ethyl]-3-hydroxy-N-methyloxane-2-carboxamide
SMILESCN(CC[C@H]1CC[C@H](O)[C@@H](C(=O)N(C)Cc2ccccc2)O1)Cc1ccccc1
InChIInChI=1S/C24H32N2O3/c1-25(17-19-9-5-3-6-10-19)16-15-21-13-14-22(27)23(29-21)24(28)26(2)18-20-11-7-4-8-12-20/h3-12,21-23,27H,13-18H2,1-2H3/t21-,22+,23+/m1/s1
InChIKeyPIVHPOHOCLAWQE-VJBWXMMDSA-N
MW396.53 g/mol
LogP3.08
Rot. Bonds8

About (2S,3S,6R)-N-benzyl-6-[2-[benzyl(methyl)amino]ethyl]-3-hydroxy-N-methyloxane-2-carboxamide

(2S,3S,6R)-N-benzyl-6-[2-[benzyl(methyl)amino]ethyl]-3-hydroxy-N-methyloxane-2-carboxamide (PubChem CID 163156617) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is (2S,3S,6R)-N-benzyl-6-[2-[benzyl(methyl)amino]ethyl]-3-hydroxy-N-methyloxane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,6R)-N-benzyl-6-[2-[benzyl(methyl)amino]ethyl]-3-hydroxy-N-methyloxane-2-carboxamide
PubChem CID163156617
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name(2S,3S,6R)-N-benzyl-6-[2-[benzyl(methyl)amino]ethyl]-3-hydroxy-N-methyloxane-2-carboxamide
SMILESCN(CC[C@H]1CC[C@H](O)[C@@H](C(=O)N(C)Cc2ccccc2)O1)Cc1ccccc1
InChIInChI=1S/C24H32N2O3/c1-25(17-19-9-5-3-6-10-19)16-15-21-13-14-22(27)23(29-21)24(28)26(2)18-20-11-7-4-8-12-20/h3-12,21-23,27H,13-18H2,1-2H3/t21-,22+,23+/m1/s1
InChIKeyPIVHPOHOCLAWQE-VJBWXMMDSA-N
XLogP3.08
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S,6R)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(prop-2-enyl)amino]ethyl]oxane-2-carboxamide
CID 163181573
(2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]oxane-2-carboxamide
CID 38025514
(2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-(4-methylpiperazin-1-yl)ethyl]oxane-2-carboxamide
CID 38025535
(2R,3S,6S)-N-benzyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-hydroxy-N-methyloxane-2-carboxamide
CID 163141301
(2S,3S,6R)-3-hydroxy-6-[2-[methyl(2-phenylethyl)amino]ethyl]-N-phenyloxane-2-carboxamide
CID 163141781
N-benzyl-N-methyl-2-[(2R)-oxiran-2-yl]ethanamine;N-benzyl-N-methyl-2-[(2S)-oxiran-2-yl]ethanamine
CID 161280376
(2S,3S,6R)-N-cyclohexyl-3-hydroxy-6-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]oxane-2-carboxamide
CID 163163544
N-benzyl-N-methylpiperidine-4-carboxamide
CID 5103038
(2R,3S)-N-benzyl-4-cyclopropyl-N-methyl-5-oxo-3-phenylmorpholine-2-carboxamide
CID 163336226
(3S,4S)-N-benzyl-N,4-dimethylpyrrolidine-3-carboxamide
CID 98541238
(2S)-N-benzyl-N-methylpyrrolidine-2-carboxamide
CID 22691346
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6R)-N-benzyl-6-[2-[benzyl(methyl)amino]ethyl]-3-hydroxy-N-methyloxane-2-carboxamide?
The IUPAC name of (2S,3S,6R)-N-benzyl-6-[2-[benzyl(methyl)amino]ethyl]-3-hydroxy-N-methyloxane-2-carboxamide (CID 163156617) is (2S,3S,6R)-N-benzyl-6-[2-[benzyl(methyl)amino]ethyl]-3-hydroxy-N-methyloxane-2-carboxamide.
What is the SMILES notation for (2S,3S,6R)-N-benzyl-6-[2-[benzyl(methyl)amino]ethyl]-3-hydroxy-N-methyloxane-2-carboxamide?
The canonical SMILES for (2S,3S,6R)-N-benzyl-6-[2-[benzyl(methyl)amino]ethyl]-3-hydroxy-N-methyloxane-2-carboxamide is CN(CC[C@H]1CC[C@H](O)[C@@H](C(=O)N(C)Cc2ccccc2)O1)Cc1ccccc1.
What is the InChIKey of (2S,3S,6R)-N-benzyl-6-[2-[benzyl(methyl)amino]ethyl]-3-hydroxy-N-methyloxane-2-carboxamide?
The InChIKey is PIVHPOHOCLAWQE-VJBWXMMDSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-25(17-19-9-5-3-6-10-19)16-15-21-13-14-22(27)23(29-21)24(28)26(2)18-20-11-7-4-8-12-20/h3-12,21-23,27H,13-18H2,1-2H3/t21-,22+,23+/m1/s1.
What are the key properties of (2S,3S,6R)-N-benzyl-6-[2-[benzyl(methyl)amino]ethyl]-3-hydroxy-N-methyloxane-2-carboxamide?
(2S,3S,6R)-N-benzyl-6-[2-[benzyl(methyl)amino]ethyl]-3-hydroxy-N-methyloxane-2-carboxamide has a molecular weight of 396.53 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6R)-N-benzyl-6-[2-[benzyl(methyl)amino]ethyl]-3-hydroxy-N-methyloxane-2-carboxamide is sourced from PubChem (CID 163156617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).