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

C43H46N4O4 — CID 6694771

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

1-(1-adamantyl)-3-[[3-[3-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 6694771) has the molecular formula C43H46N4O4 and a molecular weight of 682.87 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[[3-[3-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-3-[[3-[3-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• PubChem CID: 6694771
• Molecular Formula: C43H46N4O4
• Molecular Weight: 682.87 g/mol
• Exact Mass: 682.35
• IUPAC Name: 1-(1-adamantyl)-3-[[3-[3-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• SMILES: O=C(NCc1cccc(-c2cccc([C@@H]3O[C@H](Cn4cnc5ccccc54)C[C@H](c4ccc(CO)cc4)O3)c2)c1)NC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C43H46N4O4/c48-26-28-11-13-33(14-12-28)40-20-37(25-47-27-45-38-9-1-2-10-39(38)47)50-41(51-40)36-8-4-7-35(19-36)34-6-3-5-29(18-34)24-44-42(49)46-43-21-30-15-31(22-43)17-32(16-30)23-43/h1-14,18-19,27,30-32,37,40-41,48H,15-17,20-26H2,(H2,44,46,49)/t30?,31?,32?,37-,40+,41+,43?/m0/s1
• InChIKey: GSTXNEIRMJFBRX-ISNYUDMASA-N
• XLogP: 8.21
• TPSA: 97.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.87
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(1-adamantyl)-3-[[3-[3-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 6694771) is 1-(1-adamantyl)-3-[[3-[3-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

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

The canonical SMILES for 1-(1-adamantyl)-3-[[3-[3-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is O=C(NCc1cccc(-c2cccc([C@@H]3O[C@H](Cn4cnc5ccccc54)C[C@H](c4ccc(CO)cc4)O3)c2)c1)NC12CC3CC(CC(C3)C1)C2.

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

The InChIKey is GSTXNEIRMJFBRX-ISNYUDMASA-N. The full InChI is InChI=1S/C43H46N4O4/c48-26-28-11-13-33(14-12-28)40-20-37(25-47-27-45-38-9-1-2-10-39(38)47)50-41(51-40)36-8-4-7-35(19-36)34-6-3-5-29(18-34)24-44-42(49)46-43-21-30-15-31(22-43)17-32(16-30)23-43/h1-14,18-19,27,30-32,37,40-41,48H,15-17,20-26H2,(H2,44,46,49)/t30?,31?,32?,37-,40+,41+,43?/m0/s1.

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

1-(1-adamantyl)-3-[[3-[3-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 682.87 g/mol, XLogP of 8.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-3-[[3-[3-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 6694771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).