1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-3-(4-methylphenyl)urea

C21H31N3O5 — CID 25390237

IUPAC1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NC[C@H]2O[C@@H](CC(=O)N3CCC(C)CC3)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C21H31N3O5/c1-13-3-5-15(6-4-13)23-21(28)22-12-17-20(27)19(26)16(29-17)11-18(25)24-9-7-14(2)8-10-24/h3-6,14,16-17,19-20,26-27H,7-12H2,1-2H3,(H2,22,23,28)/t16-,17+,19-,20+/m0/s1
InChIKeyLLKKDBFVVFOOAL-KVPLUYHFSA-N
MW405.50 g/mol
LogP1.25
Rot. Bonds5

About 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-3-(4-methylphenyl)urea

1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-3-(4-methylphenyl)urea (PubChem CID 25390237) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-3-(4-methylphenyl)urea
PubChem CID25390237
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Name1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NC[C@H]2O[C@@H](CC(=O)N3CCC(C)CC3)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C21H31N3O5/c1-13-3-5-15(6-4-13)23-21(28)22-12-17-20(27)19(26)16(29-17)11-18(25)24-9-7-14(2)8-10-24/h3-6,14,16-17,19-20,26-27H,7-12H2,1-2H3,(H2,22,23,28)/t16-,17+,19-,20+/m0/s1
InChIKeyLLKKDBFVVFOOAL-KVPLUYHFSA-N
XLogP1.25
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-(4-methylphenyl)urea
CID 40778216
1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-(4-methylphenyl)urea
CID 162801589
N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]furan-2-carboxamide
CID 162923536
2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-propan-2-ylacetamide
CID 162946478
3-chloro-N-[[3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-4-fluorobenzamide
CID 74737076
1-(3-fluorophenyl)-3-[[(2S,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]urea
CID 163117897
1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 162804123
1-[[3,4-dihydroxy-5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-phenylurea
CID 74735106
2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 162942227
N-cyclopropyl-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-2-yl]acetamide
CID 40777917
1-[[3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 74451379
2-[methyl-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]amino]-N-(4-methylphenyl)acetamide
CID 8729509

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-3-(4-methylphenyl)urea (CID 25390237) is 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NC[C@H]2O[C@@H](CC(=O)N3CCC(C)CC3)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-3-(4-methylphenyl)urea?
The InChIKey is LLKKDBFVVFOOAL-KVPLUYHFSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-13-3-5-15(6-4-13)23-21(28)22-12-17-20(27)19(26)16(29-17)11-18(25)24-9-7-14(2)8-10-24/h3-6,14,16-17,19-20,26-27H,7-12H2,1-2H3,(H2,22,23,28)/t16-,17+,19-,20+/m0/s1.
What are the key properties of 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-3-(4-methylphenyl)urea?
1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-3-(4-methylphenyl)urea has a molecular weight of 405.50 g/mol, XLogP of 1.25, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 25390237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).