2-[3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide

C22H27N3O6 — CID 74451304

IUPAC2-[3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CC2OC(CNC(=O)Nc3ccccc3)C(O)C2O)cc1
InChIInChI=1S/C22H27N3O6/c1-30-16-9-7-14(8-10-16)12-23-19(26)11-17-20(27)21(28)18(31-17)13-24-22(29)25-15-5-3-2-4-6-15/h2-10,17-18,20-21,27-28H,11-13H2,1H3,(H,23,26)(H2,24,25,29)
InChIKeyVVLAJRKZQQVMBT-UHFFFAOYSA-N
MW429.47 g/mol
LogP1.01
Rot. Bonds8

About 2-[3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 74451304) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-[3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID74451304
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name2-[3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CC2OC(CNC(=O)Nc3ccccc3)C(O)C2O)cc1
InChIInChI=1S/C22H27N3O6/c1-30-16-9-7-14(8-10-16)12-23-19(26)11-17-20(27)21(28)18(31-17)13-24-22(29)25-15-5-3-2-4-6-15/h2-10,17-18,20-21,27-28H,11-13H2,1H3,(H,23,26)(H2,24,25,29)
InChIKeyVVLAJRKZQQVMBT-UHFFFAOYSA-N
XLogP1.01
TPSA129.15 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 51.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2R,3R,4S,5R)-5-(benzenesulfonamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 163153303
2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 26744664
2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 40781621
N-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide
CID 162857829
2-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 162847941
N-cyclopropyl-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-2-yl]acetamide
CID 40777917
2-[(2S,3S,4S,5R)-3,4-dihydroxy-5-[[(2-methoxyacetyl)amino]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 25390109
2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-2-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 162804905
2-[(2S,4S,5R)-3,4-dihydroxy-5-[(propan-2-ylcarbamoylamino)methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 44716537
1-[(4-methoxyphenyl)methyl]-3-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]urea
CID 1243878
2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 40777939
2-N-[(4-methoxyphenyl)methyl]-1-N-phenylcyclopropane-1,2-dicarboxamide
CID 109136562

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 74451304) is 2-[3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CC2OC(CNC(=O)Nc3ccccc3)C(O)C2O)cc1.
What is the InChIKey of 2-[3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is VVLAJRKZQQVMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-30-16-9-7-14(8-10-16)12-23-19(26)11-17-20(27)21(28)18(31-17)13-24-22(29)25-15-5-3-2-4-6-15/h2-10,17-18,20-21,27-28H,11-13H2,1H3,(H,23,26)(H2,24,25,29).
What are the key properties of 2-[3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 429.47 g/mol, XLogP of 1.01, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 74451304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).