2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide

C21H26N4O5 — CID 162942227

IUPAC2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCc1ccc(NC(=O)NC[C@@H]2O[C@@H](CC(=O)NCc3cccnc3)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C21H26N4O5/c1-13-4-6-15(7-5-13)25-21(29)24-12-17-20(28)19(27)16(30-17)9-18(26)23-11-14-3-2-8-22-10-14/h2-8,10,16-17,19-20,27-28H,9,11-12H2,1H3,(H,23,26)(H2,24,25,29)/t16-,17-,19-,20+/m0/s1
InChIKeyMYOSFFWHZGAFBV-QGZVKYPTSA-N
MW414.46 g/mol
LogP0.71
Rot. Bonds7

About 2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide

2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 162942227) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID162942227
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCc1ccc(NC(=O)NC[C@@H]2O[C@@H](CC(=O)NCc3cccnc3)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C21H26N4O5/c1-13-4-6-15(7-5-13)25-21(29)24-12-17-20(28)19(27)16(30-17)9-18(26)23-11-14-3-2-8-22-10-14/h2-8,10,16-17,19-20,27-28H,9,11-12H2,1H3,(H,23,26)(H2,24,25,29)/t16-,17-,19-,20+/m0/s1
InChIKeyMYOSFFWHZGAFBV-QGZVKYPTSA-N
XLogP0.71
TPSA132.81 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 50.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3,4-dihydroxy-5-[(propan-2-ylcarbamoylamino)methyl]oxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 74735286
N-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-2-ethylbutanamide
CID 162965648
2-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 163134585
N-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-4-(dimethylamino)benzamide
CID 162808102
1-(4-acetylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 17280574
1-[(4-methylphenyl)methyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]urea
CID 156825214
1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47125675
azane;1-phenyl-3-(pyridin-3-ylmethyl)urea
CID 175504411
N-[4-(pyridin-3-ylmethylcarbamoylamino)anilino]formamide
CID 91704077
1-(pyridin-3-ylmethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 67081143
2-(dimethylamino)-5-[(4-methylphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 42747938
1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 4565553

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 162942227) is 2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide is Cc1ccc(NC(=O)NC[C@@H]2O[C@@H](CC(=O)NCc3cccnc3)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of 2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is MYOSFFWHZGAFBV-QGZVKYPTSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-13-4-6-15(7-5-13)25-21(29)24-12-17-20(28)19(27)16(30-17)9-18(26)23-11-14-3-2-8-22-10-14/h2-8,10,16-17,19-20,27-28H,9,11-12H2,1H3,(H,23,26)(H2,24,25,29)/t16-,17-,19-,20+/m0/s1.
What are the key properties of 2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide?
2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 414.46 g/mol, XLogP of 0.71, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 162942227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).