2-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]ethylurea

C22H32N4O7S — CID 23652165

About 2-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]ethylurea

2-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]ethylurea (PubChem CID 23652165) has the molecular formula C22H32N4O7S and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]ethylurea.

Molecular Properties

• Compound Name: 2-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]ethylurea
• PubChem CID: 23652165
• Molecular Formula: C22H32N4O7S
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.20
• IUPAC Name: 2-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]ethylurea
• SMILES: CC(C)c1[nH]nc(O[C@@H]2S[C@H](CO)[C@@H](O)C(O)[C@H]2O)c1Cc1ccc(OCCNC(N)=O)cc1
• InChI: InChI=1S/C22H32N4O7S/c1-11(2)16-14(9-12-3-5-13(6-4-12)32-8-7-24-22(23)31)20(26-25-16)33-21-19(30)18(29)17(28)15(10-27)34-21/h3-6,11,15,17-19,21,27-30H,7-10H2,1-2H3,(H,25,26)(H3,23,24,31)/t15-,17-,18?,19-,21-/m1/s1
• InChIKey: YOBUOUPSCJNWES-UBRBNGLMSA-N
• XLogP: 0.07
• TPSA: 183.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]ethylurea?

The IUPAC name of 2-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]ethylurea (CID 23652165) is 2-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]ethylurea.

What is the SMILES notation for 2-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]ethylurea?

The canonical SMILES for 2-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]ethylurea is CC(C)c1[nH]nc(O[C@@H]2S[C@H](CO)[C@@H](O)C(O)[C@H]2O)c1Cc1ccc(OCCNC(N)=O)cc1.

What is the InChIKey of 2-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]ethylurea?

The InChIKey is YOBUOUPSCJNWES-UBRBNGLMSA-N. The full InChI is InChI=1S/C22H32N4O7S/c1-11(2)16-14(9-12-3-5-13(6-4-12)32-8-7-24-22(23)31)20(26-25-16)33-21-19(30)18(29)17(28)15(10-27)34-21/h3-6,11,15,17-19,21,27-30H,7-10H2,1-2H3,(H,25,26)(H3,23,24,31)/t15-,17-,18?,19-,21-/m1/s1.

What are the key properties of 2-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]ethylurea?

2-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]ethylurea has a molecular weight of 496.59 g/mol, XLogP of 0.07, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]ethylurea is sourced from PubChem (CID 23652165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).