N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]oxane-4-carboxamide

C22H32N2O6 — CID 54641899

IUPACN-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]oxane-4-carboxamide
SMILESCOc1cccc(CNC(=O)C[C@H]2CC[C@H](NC(=O)C3CCOCC3)[C@@H](CO)O2)c1
InChIInChI=1S/C22H32N2O6/c1-28-17-4-2-3-15(11-17)13-23-21(26)12-18-5-6-19(20(14-25)30-18)24-22(27)16-7-9-29-10-8-16/h2-4,11,16,18-20,25H,5-10,12-14H2,1H3,(H,23,26)(H,24,27)/t18-,19+,20-/m1/s1
InChIKeyWVSXCPHLYCMRAX-HSALFYBXSA-N
MW420.51 g/mol
LogP1.15
Rot. Bonds8

About N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]oxane-4-carboxamide

N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]oxane-4-carboxamide (PubChem CID 54641899) has the molecular formula C22H32N2O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]oxane-4-carboxamide
PubChem CID54641899
Molecular FormulaC22H32N2O6
Molecular Weight420.51 g/mol
Exact Mass420.23
IUPAC NameN-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]oxane-4-carboxamide
SMILESCOc1cccc(CNC(=O)C[C@H]2CC[C@H](NC(=O)C3CCOCC3)[C@@H](CO)O2)c1
InChIInChI=1S/C22H32N2O6/c1-28-17-4-2-3-15(11-17)13-23-21(26)12-18-5-6-19(20(14-25)30-18)24-22(27)16-7-9-29-10-8-16/h2-4,11,16,18-20,25H,5-10,12-14H2,1H3,(H,23,26)(H,24,27)/t18-,19+,20-/m1/s1
InChIKeyWVSXCPHLYCMRAX-HSALFYBXSA-N
XLogP1.15
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]cyclobutanecarboxamide
CID 54644273
N-[(2R,3R,6R)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]oxane-4-carboxamide
CID 54639164
N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide
CID 54645300
N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide
CID 54645479
N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide
CID 54638656
2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 53382667
N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]oxan-3-yl]cyclobutanecarboxamide
CID 54645066
N-[(4-chlorophenyl)methyl]-2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide
CID 54643813
N-[(4-chlorophenyl)methyl]-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide
CID 54643818
N-[(2R,3S,6S)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide
CID 54644856
N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]oxan-3-yl]oxane-4-carboxamide
CID 54641908
N-[(3-methoxyphenyl)methyl]-2-piperidin-4-ylacetamide
CID 61028976

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]oxane-4-carboxamide?
The IUPAC name of N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]oxane-4-carboxamide (CID 54641899) is N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]oxane-4-carboxamide?
The canonical SMILES for N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]oxane-4-carboxamide is COc1cccc(CNC(=O)C[C@H]2CC[C@H](NC(=O)C3CCOCC3)[C@@H](CO)O2)c1.
What is the InChIKey of N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]oxane-4-carboxamide?
The InChIKey is WVSXCPHLYCMRAX-HSALFYBXSA-N. The full InChI is InChI=1S/C22H32N2O6/c1-28-17-4-2-3-15(11-17)13-23-21(26)12-18-5-6-19(20(14-25)30-18)24-22(27)16-7-9-29-10-8-16/h2-4,11,16,18-20,25H,5-10,12-14H2,1H3,(H,23,26)(H,24,27)/t18-,19+,20-/m1/s1.
What are the key properties of N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]oxane-4-carboxamide?
N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]oxane-4-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 1.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]oxane-4-carboxamide is sourced from PubChem (CID 54641899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).