1-[[(2R,3S,6S)-6-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-phenylurea

C26H32N4O4 — CID 75366983

About 1-[[(2R,3S,6S)-6-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-phenylurea

1-[[(2R,3S,6S)-6-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-phenylurea (PubChem CID 75366983) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-[[(2R,3S,6S)-6-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[[(2R,3S,6S)-6-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-phenylurea
• PubChem CID: 75366983
• Molecular Formula: C26H32N4O4
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.24
• IUPAC Name: 1-[[(2R,3S,6S)-6-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-phenylurea
• SMILES: CN(Cc1ccccc1)Cc1cc(C[C@@H]2CC[C@H](O)[C@@H](CNC(=O)Nc3ccccc3)O2)no1
• InChI: InChI=1S/C26H32N4O4/c1-30(17-19-8-4-2-5-9-19)18-23-15-21(29-34-23)14-22-12-13-24(31)25(33-22)16-27-26(32)28-20-10-6-3-7-11-20/h2-11,15,22,24-25,31H,12-14,16-18H2,1H3,(H2,27,28,32)/t22-,24-,25+/m0/s1
• InChIKey: RXYRNAXBWTYDEN-ZKMPZPQNSA-N
• XLogP: 3.58
• TPSA: 99.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,6S)-6-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-phenylurea?

The IUPAC name of 1-[[(2R,3S,6S)-6-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-phenylurea (CID 75366983) is 1-[[(2R,3S,6S)-6-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-phenylurea.

What is the SMILES notation for 1-[[(2R,3S,6S)-6-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-phenylurea?

The canonical SMILES for 1-[[(2R,3S,6S)-6-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-phenylurea is CN(Cc1ccccc1)Cc1cc(C[C@@H]2CC[C@H](O)[C@@H](CNC(=O)Nc3ccccc3)O2)no1.

What is the InChIKey of 1-[[(2R,3S,6S)-6-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-phenylurea?

The InChIKey is RXYRNAXBWTYDEN-ZKMPZPQNSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-30(17-19-8-4-2-5-9-19)18-23-15-21(29-34-23)14-22-12-13-24(31)25(33-22)16-27-26(32)28-20-10-6-3-7-11-20/h2-11,15,22,24-25,31H,12-14,16-18H2,1H3,(H2,27,28,32)/t22-,24-,25+/m0/s1.

What are the key properties of 1-[[(2R,3S,6S)-6-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-phenylurea?

1-[[(2R,3S,6S)-6-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-phenylurea has a molecular weight of 464.57 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,3S,6S)-6-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-phenylurea is sourced from PubChem (CID 75366983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).