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

C45H53N3O4 — CID 6691792

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

1-(1-adamantyl)-3-[[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea (PubChem CID 6691792) has the molecular formula C45H53N3O4 and a molecular weight of 699.94 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-3-[[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
• PubChem CID: 6691792
• Molecular Formula: C45H53N3O4
• Molecular Weight: 699.94 g/mol
• Exact Mass: 699.40
• IUPAC Name: 1-(1-adamantyl)-3-[[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
• SMILES: C[C@@H]1[C@H](CN(Cc2ccccc2)Cc2ccccc2)O[C@H](c2ccc(CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O[C@@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C45H53N3O4/c1-31-41(29-48(27-33-8-4-2-5-9-33)28-34-10-6-3-7-11-34)51-43(52-42(31)39-16-14-35(30-49)15-17-39)40-18-12-32(13-19-40)26-46-44(50)47-45-23-36-20-37(24-45)22-38(21-36)25-45/h2-19,31,36-38,41-43,49H,20-30H2,1H3,(H2,46,47,50)/t31-,36?,37?,38?,41+,42+,43+,45?/m1/s1
• InChIKey: CBGVPFKCNAAIEV-AWFKTVDHSA-N
• XLogP: 8.44
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.94
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(1-adamantyl)-3-[[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea (CID 6691792) is 1-(1-adamantyl)-3-[[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea.

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

The canonical SMILES for 1-(1-adamantyl)-3-[[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea is C[C@@H]1[C@H](CN(Cc2ccccc2)Cc2ccccc2)O[C@H](c2ccc(CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O[C@@H]1c1ccc(CO)cc1.

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

The InChIKey is CBGVPFKCNAAIEV-AWFKTVDHSA-N. The full InChI is InChI=1S/C45H53N3O4/c1-31-41(29-48(27-33-8-4-2-5-9-33)28-34-10-6-3-7-11-34)51-43(52-42(31)39-16-14-35(30-49)15-17-39)40-18-12-32(13-19-40)26-46-44(50)47-45-23-36-20-37(24-45)22-38(21-36)25-45/h2-19,31,36-38,41-43,49H,20-30H2,1H3,(H2,46,47,50)/t31-,36?,37?,38?,41+,42+,43+,45?/m1/s1.

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

1-(1-adamantyl)-3-[[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea has a molecular weight of 699.94 g/mol, XLogP of 8.44, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-3-[[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea is sourced from PubChem (CID 6691792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).