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

C46H42N4O5 — CID 6683311

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

1-[[3-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea (PubChem CID 6683311) has the molecular formula C46H42N4O5 and a molecular weight of 730.87 g/mol. Its IUPAC name is 1-[[3-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[[3-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
• PubChem CID: 6683311
• Molecular Formula: C46H42N4O5
• Molecular Weight: 730.87 g/mol
• Exact Mass: 730.32
• IUPAC Name: 1-[[3-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
• SMILES: C[C@H]1[C@@H](Cn2cnc3ccccc32)O[C@@H](c2ccc(-c3cccc(CNC(=O)Nc4ccc(Oc5ccccc5)cc4)c3)cc2)O[C@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C46H42N4O5/c1-31-43(28-50-30-48-41-12-5-6-13-42(41)50)54-45(55-44(31)35-16-14-32(29-51)15-17-35)36-20-18-34(19-21-36)37-9-7-8-33(26-37)27-47-46(52)49-38-22-24-40(25-23-38)53-39-10-3-2-4-11-39/h2-26,30-31,43-45,51H,27-29H2,1H3,(H2,47,49,52)/t31-,43+,44+,45+/m0/s1
• InChIKey: ODPZPTJJQKWWKT-IMZIVVDBSA-N
• XLogP: 9.80
• TPSA: 106.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.87
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[[3-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea (CID 6683311) is 1-[[3-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea.

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

The canonical SMILES for 1-[[3-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea is C[C@H]1[C@@H](Cn2cnc3ccccc32)O[C@@H](c2ccc(-c3cccc(CNC(=O)Nc4ccc(Oc5ccccc5)cc4)c3)cc2)O[C@H]1c1ccc(CO)cc1.

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

The InChIKey is ODPZPTJJQKWWKT-IMZIVVDBSA-N. The full InChI is InChI=1S/C46H42N4O5/c1-31-43(28-50-30-48-41-12-5-6-13-42(41)50)54-45(55-44(31)35-16-14-32(29-51)15-17-35)36-20-18-34(19-21-36)37-9-7-8-33(26-37)27-47-46(52)49-38-22-24-40(25-23-38)53-39-10-3-2-4-11-39/h2-26,30-31,43-45,51H,27-29H2,1H3,(H2,47,49,52)/t31-,43+,44+,45+/m0/s1.

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

1-[[3-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea has a molecular weight of 730.87 g/mol, XLogP of 9.80, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 6683311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).