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

C41H51N3O5 — CID 6693759

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

1-(1-adamantyl)-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 6693759) has the molecular formula C41H51N3O5 and a molecular weight of 665.88 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• PubChem CID: 6693759
• Molecular Formula: C41H51N3O5
• Molecular Weight: 665.88 g/mol
• Exact Mass: 665.38
• IUPAC Name: 1-(1-adamantyl)-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• SMILES: O=C(NCc1ccccc1-c1ccc([C@@H]2O[C@H](CN3CCC[C@H]3CO)C[C@H](c3ccc(CO)cc3)O2)cc1)NC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C41H51N3O5/c45-25-27-7-9-32(10-8-27)38-19-36(24-44-15-3-5-35(44)26-46)48-39(49-38)33-13-11-31(12-14-33)37-6-2-1-4-34(37)23-42-40(47)43-41-20-28-16-29(21-41)18-30(17-28)22-41/h1-2,4,6-14,28-30,35-36,38-39,45-46H,3,5,15-26H2,(H2,42,43,47)/t28?,29?,30?,35-,36-,38+,39+,41?/m0/s1
• InChIKey: JOHPDPLESONLPL-TWFIZDJISA-N
• XLogP: 6.62
• TPSA: 103.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.88
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(1-adamantyl)-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 6693759) is 1-(1-adamantyl)-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

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

The canonical SMILES for 1-(1-adamantyl)-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is O=C(NCc1ccccc1-c1ccc([C@@H]2O[C@H](CN3CCC[C@H]3CO)C[C@H](c3ccc(CO)cc3)O2)cc1)NC12CC3CC(CC(C3)C1)C2.

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

The InChIKey is JOHPDPLESONLPL-TWFIZDJISA-N. The full InChI is InChI=1S/C41H51N3O5/c45-25-27-7-9-32(10-8-27)38-19-36(24-44-15-3-5-35(44)26-46)48-39(49-38)33-13-11-31(12-14-33)37-6-2-1-4-34(37)23-42-40(47)43-41-20-28-16-29(21-41)18-30(17-28)22-41/h1-2,4,6-14,28-30,35-36,38-39,45-46H,3,5,15-26H2,(H2,42,43,47)/t28?,29?,30?,35-,36-,38+,39+,41?/m0/s1.

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

1-(1-adamantyl)-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 665.88 g/mol, XLogP of 6.62, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 6693759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).