1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea

C22H34N4O6 — CID 40778215

IUPAC1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCOc1ccccc1N1CCN(C(=O)C[C@@H]2O[C@H](CNC(=O)NC(C)C)[C@@H](O)[C@H]2O)CC1
InChIInChI=1S/C22H34N4O6/c1-14(2)24-22(30)23-13-18-21(29)20(28)17(32-18)12-19(27)26-10-8-25(9-11-26)15-6-4-5-7-16(15)31-3/h4-7,14,17-18,20-21,28-29H,8-13H2,1-3H3,(H2,23,24,30)/t17-,18+,20-,21+/m0/s1
InChIKeyREMGAYDYKDXECK-IZZBFERCSA-N
MW450.54 g/mol
LogP-0.07
Rot. Bonds7

About 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea

1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 40778215) has the molecular formula C22H34N4O6 and a molecular weight of 450.54 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-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea
PubChem CID40778215
Molecular FormulaC22H34N4O6
Molecular Weight450.54 g/mol
Exact Mass450.25
IUPAC Name1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCOc1ccccc1N1CCN(C(=O)C[C@@H]2O[C@H](CNC(=O)NC(C)C)[C@@H](O)[C@H]2O)CC1
InChIInChI=1S/C22H34N4O6/c1-14(2)24-22(30)23-13-18-21(29)20(28)17(32-18)12-19(27)26-10-8-25(9-11-26)15-6-4-5-7-16(15)31-3/h4-7,14,17-18,20-21,28-29H,8-13H2,1-3H3,(H2,23,24,30)/t17-,18+,20-,21+/m0/s1
InChIKeyREMGAYDYKDXECK-IZZBFERCSA-N
XLogP-0.07
TPSA123.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea with MolForge

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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-propan-2-ylurea?
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-propan-2-ylurea (CID 40778215) is 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea.
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-propan-2-ylurea?
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-propan-2-ylurea is COc1ccccc1N1CCN(C(=O)C[C@@H]2O[C@H](CNC(=O)NC(C)C)[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-propan-2-ylurea?
The InChIKey is REMGAYDYKDXECK-IZZBFERCSA-N. The full InChI is InChI=1S/C22H34N4O6/c1-14(2)24-22(30)23-13-18-21(29)20(28)17(32-18)12-19(27)26-10-8-25(9-11-26)15-6-4-5-7-16(15)31-3/h4-7,14,17-18,20-21,28-29H,8-13H2,1-3H3,(H2,23,24,30)/t17-,18+,20-,21+/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-propan-2-ylurea?
1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea has a molecular weight of 450.54 g/mol, XLogP of -0.07, 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-propan-2-ylurea is sourced from PubChem (CID 40778215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).