1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea

C21H32N4O5 — CID 163162353

IUPAC1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@@H]1O[C@@H](CC(=O)N2CCN(c3ccccc3)CC2)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H32N4O5/c1-14(2)23-21(29)22-13-17-20(28)19(27)16(30-17)12-18(26)25-10-8-24(9-11-25)15-6-4-3-5-7-15/h3-7,14,16-17,19-20,27-28H,8-13H2,1-2H3,(H2,22,23,29)/t16-,17-,19-,20+/m0/s1
InChIKeyRLAVMTBKQLXPDK-QGZVKYPTSA-N
MW420.51 g/mol
LogP-0.08
Rot. Bonds6

About 1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea

1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 163162353) has the molecular formula C21H32N4O5 and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea
PubChem CID163162353
Molecular FormulaC21H32N4O5
Molecular Weight420.51 g/mol
Exact Mass420.24
IUPAC Name1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@@H]1O[C@@H](CC(=O)N2CCN(c3ccccc3)CC2)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H32N4O5/c1-14(2)23-21(29)22-13-17-20(28)19(27)16(30-17)12-18(26)25-10-8-24(9-11-25)15-6-4-3-5-7-15/h3-7,14,16-17,19-20,27-28H,8-13H2,1-2H3,(H2,22,23,29)/t16-,17-,19-,20+/m0/s1
InChIKeyRLAVMTBKQLXPDK-QGZVKYPTSA-N
XLogP-0.08
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea with MolForge

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Related Compounds

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
N-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide
CID 40780658
1-[[(2S,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea
CID 162804970
4-chloro-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]benzenesulfonamide
CID 162809921
2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide
CID 40778186
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
N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzenesulfonamide
CID 40778180
N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]benzenesulfonamide
CID 25390332
2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(4-phenyltriazol-1-yl)methyl]oxolan-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 40780670
2-[3,4-dihydroxy-5-[(propan-2-ylcarbamoylamino)methyl]oxolan-2-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 74579750
1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylurea
CID 112994427
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

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea (CID 163162353) is 1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)NC[C@@H]1O[C@@H](CC(=O)N2CCN(c3ccccc3)CC2)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea?
The InChIKey is RLAVMTBKQLXPDK-QGZVKYPTSA-N. The full InChI is InChI=1S/C21H32N4O5/c1-14(2)23-21(29)22-13-17-20(28)19(27)16(30-17)12-18(26)25-10-8-24(9-11-25)15-6-4-3-5-7-15/h3-7,14,16-17,19-20,27-28H,8-13H2,1-2H3,(H2,22,23,29)/t16-,17-,19-,20+/m0/s1.
What are the key properties of 1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea?
1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea has a molecular weight of 420.51 g/mol, XLogP of -0.08, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 163162353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).