N-[2-[(2S,5S,6R)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide

C22H31N3O7 — CID 54644635

IUPACN-[2-[(2S,5S,6R)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)N[C@H]1CC[C@@H](CCNC(=O)C2CCOCC2)O[C@H]1CO
InChIInChI=1S/C22H31N3O7/c26-12-20-17(25-22(28)24-15-1-4-18-19(11-15)31-13-30-18)3-2-16(32-20)5-8-23-21(27)14-6-9-29-10-7-14/h1,4,11,14,16-17,20,26H,2-3,5-10,12-13H2,(H,23,27)(H2,24,25,28)/t16-,17-,20-/m0/s1
InChIKeyOHZKLWMFKAJXRA-ZWOKBUDYSA-N
MW449.50 g/mol
LogP1.38
Rot. Bonds7

About N-[2-[(2S,5S,6R)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide

N-[2-[(2S,5S,6R)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide (PubChem CID 54644635) has the molecular formula C22H31N3O7 and a molecular weight of 449.50 g/mol. Its IUPAC name is N-[2-[(2S,5S,6R)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S,5S,6R)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide
PubChem CID54644635
Molecular FormulaC22H31N3O7
Molecular Weight449.50 g/mol
Exact Mass449.22
IUPAC NameN-[2-[(2S,5S,6R)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)N[C@H]1CC[C@@H](CCNC(=O)C2CCOCC2)O[C@H]1CO
InChIInChI=1S/C22H31N3O7/c26-12-20-17(25-22(28)24-15-1-4-18-19(11-15)31-13-30-18)3-2-16(32-20)5-8-23-21(27)14-6-9-29-10-7-14/h1,4,11,14,16-17,20,26H,2-3,5-10,12-13H2,(H,23,27)(H2,24,25,28)/t16-,17-,20-/m0/s1
InChIKeyOHZKLWMFKAJXRA-ZWOKBUDYSA-N
XLogP1.38
TPSA127.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[(2R,5R,6S)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide
CID 54644991
N-[2-[(2S,5R,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide
CID 54640238
N-[2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide
CID 54643772
N-[2-[(2S,5S,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclobutanecarboxamide
CID 54645284
N-[2-[(2S,5S,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclopentanecarboxamide
CID 54645760
N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-(propan-2-ylcarbamoylamino)oxan-2-yl]ethyl]oxane-4-carboxamide
CID 54641040
N-[2-[(2S,5R,6R)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide
CID 54643984
N-[2-[(2R,5S,6R)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide
CID 54639596
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]oxane-4-carboxamide
CID 54644159
N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]oxane-4-carboxamide
CID 54644157
1-(1,3-benzodioxol-5-yl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]urea
CID 54642454
N-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide
CID 54644789

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,5S,6R)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide?
The IUPAC name of N-[2-[(2S,5S,6R)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide (CID 54644635) is N-[2-[(2S,5S,6R)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide.
What is the SMILES notation for N-[2-[(2S,5S,6R)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide?
The canonical SMILES for N-[2-[(2S,5S,6R)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide is O=C(Nc1ccc2c(c1)OCO2)N[C@H]1CC[C@@H](CCNC(=O)C2CCOCC2)O[C@H]1CO.
What is the InChIKey of N-[2-[(2S,5S,6R)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide?
The InChIKey is OHZKLWMFKAJXRA-ZWOKBUDYSA-N. The full InChI is InChI=1S/C22H31N3O7/c26-12-20-17(25-22(28)24-15-1-4-18-19(11-15)31-13-30-18)3-2-16(32-20)5-8-23-21(27)14-6-9-29-10-7-14/h1,4,11,14,16-17,20,26H,2-3,5-10,12-13H2,(H,23,27)(H2,24,25,28)/t16-,17-,20-/m0/s1.
What are the key properties of N-[2-[(2S,5S,6R)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide?
N-[2-[(2S,5S,6R)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide has a molecular weight of 449.50 g/mol, XLogP of 1.38, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,5S,6R)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide is sourced from PubChem (CID 54644635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).