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

C44H51N3O4 — CID 6691769

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

1-(1-adamantyl)-3-[3-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 6691769) has the molecular formula C44H51N3O4 and a molecular weight of 685.91 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[3-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-3-[3-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
• PubChem CID: 6691769
• Molecular Formula: C44H51N3O4
• Molecular Weight: 685.91 g/mol
• Exact Mass: 685.39
• IUPAC Name: 1-(1-adamantyl)-3-[3-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
• SMILES: C[C@@H]1[C@H](CN(Cc2ccccc2)Cc2ccccc2)O[C@H](c2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)O[C@@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C44H51N3O4/c1-30-40(28-47(26-31-9-4-2-5-10-31)27-32-11-6-3-7-12-32)50-42(51-41(30)37-17-15-33(29-48)16-18-37)38-13-8-14-39(22-38)45-43(49)46-44-23-34-19-35(24-44)21-36(20-34)25-44/h2-18,22,30,34-36,40-42,48H,19-21,23-29H2,1H3,(H2,45,46,49)/t30-,34?,35?,36?,40+,41+,42+,44?/m1/s1
• InChIKey: MIRHHCDTMHKJQO-ILYXJQNHSA-N
• XLogP: 8.76
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.91
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(1-adamantyl)-3-[3-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea (CID 6691769) is 1-(1-adamantyl)-3-[3-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea.

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

The canonical SMILES for 1-(1-adamantyl)-3-[3-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea is C[C@@H]1[C@H](CN(Cc2ccccc2)Cc2ccccc2)O[C@H](c2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)O[C@@H]1c1ccc(CO)cc1.

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

The InChIKey is MIRHHCDTMHKJQO-ILYXJQNHSA-N. The full InChI is InChI=1S/C44H51N3O4/c1-30-40(28-47(26-31-9-4-2-5-10-31)27-32-11-6-3-7-12-32)50-42(51-41(30)37-17-15-33(29-48)16-18-37)38-13-8-14-39(22-38)45-43(49)46-44-23-34-19-35(24-44)21-36(20-34)25-44/h2-18,22,30,34-36,40-42,48H,19-21,23-29H2,1H3,(H2,45,46,49)/t30-,34?,35?,36?,40+,41+,42+,44?/m1/s1.

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

1-(1-adamantyl)-3-[3-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 685.91 g/mol, XLogP of 8.76, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-3-[3-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 6691769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).