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

C43H42N4O5 — CID 6680868

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

1-[[4-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea (PubChem CID 6680868) has the molecular formula C43H42N4O5 and a molecular weight of 694.83 g/mol. Its IUPAC name is 1-[[4-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[[4-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea
• PubChem CID: 6680868
• Molecular Formula: C43H42N4O5
• Molecular Weight: 694.83 g/mol
• Exact Mass: 694.32
• IUPAC Name: 1-[[4-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea
• SMILES: CC(=O)[C@@H](Cc1ccccc1)NC(=O)NCc1ccc(C2O[C@H](Cn3cnc4ccccc43)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C43H42N4O5/c1-29(49)37(24-30-10-4-2-5-11-30)46-43(50)44-25-31-16-22-35(23-17-31)42-51-39(26-47-28-45-36-14-8-9-15-38(36)47)40(33-12-6-3-7-13-33)41(52-42)34-20-18-32(27-48)19-21-34/h2-23,28,37,39-42,48H,24-27H2,1H3,(H2,44,46,50)/t37-,39-,40-,41+,42?/m1/s1
• InChIKey: LZZATYTUXAPBJO-GBMITPOASA-N
• XLogP: 7.17
• TPSA: 114.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.83
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[[4-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea (CID 6680868) is 1-[[4-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea.

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

The canonical SMILES for 1-[[4-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea is CC(=O)[C@@H](Cc1ccccc1)NC(=O)NCc1ccc(C2O[C@H](Cn3cnc4ccccc43)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is LZZATYTUXAPBJO-GBMITPOASA-N. The full InChI is InChI=1S/C43H42N4O5/c1-29(49)37(24-30-10-4-2-5-11-30)46-43(50)44-25-31-16-22-35(23-17-31)42-51-39(26-47-28-45-36-14-8-9-15-38(36)47)40(33-12-6-3-7-13-33)41(52-42)34-20-18-32(27-48)19-21-34/h2-23,28,37,39-42,48H,24-27H2,1H3,(H2,44,46,50)/t37-,39-,40-,41+,42?/m1/s1.

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

1-[[4-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea has a molecular weight of 694.83 g/mol, XLogP of 7.17, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea is sourced from PubChem (CID 6680868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).