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

C26H34N4O6 — CID 40778216

About 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

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 (PubChem CID 40778216) has the molecular formula C26H34N4O6 and a molecular weight of 498.58 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 40778216
• Molecular Formula: C26H34N4O6
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.25
• IUPAC Name: 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
• SMILES: COc1ccccc1N1CCN(C(=O)C[C@@H]2O[C@H](CNC(=O)Nc3ccc(C)cc3)[C@@H](O)[C@H]2O)CC1
• InChI: InChI=1S/C26H34N4O6/c1-17-7-9-18(10-8-17)28-26(34)27-16-22-25(33)24(32)21(36-22)15-23(31)30-13-11-29(12-14-30)19-5-3-4-6-20(19)35-2/h3-10,21-22,24-25,32-33H,11-16H2,1-2H3,(H2,27,28,34)/t21-,22+,24-,25+/m0/s1
• InChIKey: MUNGAWCLSFZXEX-TVYALGDOSA-N
• XLogP: 1.35
• TPSA: 123.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccccc1N1CCN(C(=O)C[C@@H]2O[C@H](CNC(=O)Nc3ccc(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-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-(4-methylphenyl)urea?

The InChIKey is MUNGAWCLSFZXEX-TVYALGDOSA-N. The full InChI is InChI=1S/C26H34N4O6/c1-17-7-9-18(10-8-17)28-26(34)27-16-22-25(33)24(32)21(36-22)15-23(31)30-13-11-29(12-14-30)19-5-3-4-6-20(19)35-2/h3-10,21-22,24-25,32-33H,11-16H2,1-2H3,(H2,27,28,34)/t21-,22+,24-,25+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 498.58 g/mol, XLogP of 1.35, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 40778216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).