1-benzyl-3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea

C32H39N3O5 — CID 6682235

About 1-benzyl-3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea

1-benzyl-3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 6682235) has the molecular formula C32H39N3O5 and a molecular weight of 545.68 g/mol. Its IUPAC name is 1-benzyl-3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
• PubChem CID: 6682235
• Molecular Formula: C32H39N3O5
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.29
• IUPAC Name: 1-benzyl-3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
• SMILES: C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2cccc(NC(=O)NCc3ccccc3)c2)O[C@@H]1CN1CCC[C@H]1CO
• InChI: InChI=1S/C32H39N3O5/c1-22-29(19-35-16-6-11-28(35)21-37)39-31(40-30(22)25-14-12-24(20-36)13-15-25)26-9-5-10-27(17-26)34-32(38)33-18-23-7-3-2-4-8-23/h2-5,7-10,12-15,17,22,28-31,36-37H,6,11,16,18-21H2,1H3,(H2,33,34,38)/t22-,28-,29+,30?,31+/m0/s1
• InChIKey: YCIZQJSSVVZSCT-FYVMVHFYSA-N
• XLogP: 4.75
• TPSA: 103.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea?

The IUPAC name of 1-benzyl-3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea (CID 6682235) is 1-benzyl-3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea.

What is the SMILES notation for 1-benzyl-3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea?

The canonical SMILES for 1-benzyl-3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2cccc(NC(=O)NCc3ccccc3)c2)O[C@@H]1CN1CCC[C@H]1CO.

What is the InChIKey of 1-benzyl-3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea?

The InChIKey is YCIZQJSSVVZSCT-FYVMVHFYSA-N. The full InChI is InChI=1S/C32H39N3O5/c1-22-29(19-35-16-6-11-28(35)21-37)39-31(40-30(22)25-14-12-24(20-36)13-15-25)26-9-5-10-27(17-26)34-32(38)33-18-23-7-3-2-4-8-23/h2-5,7-10,12-15,17,22,28-31,36-37H,6,11,16,18-21H2,1H3,(H2,33,34,38)/t22-,28-,29+,30?,31+/m0/s1.

What are the key properties of 1-benzyl-3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea?

1-benzyl-3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 545.68 g/mol, XLogP of 4.75, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 6682235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).