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

C38H40N4O5 — CID 6680208

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

1-[[4-[(4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea (PubChem CID 6680208) has the molecular formula C38H40N4O5 and a molecular weight of 632.76 g/mol. Its IUPAC name is 1-[[4-[(4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[[4-[(4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea
• PubChem CID: 6680208
• Molecular Formula: C38H40N4O5
• Molecular Weight: 632.76 g/mol
• Exact Mass: 632.30
• IUPAC Name: 1-[[4-[(4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-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](C)[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C38H40N4O5/c1-25-35(22-42-24-40-32-10-6-7-11-34(32)42)46-37(47-36(25)30-16-14-29(23-43)15-17-30)31-18-12-28(13-19-31)21-39-38(45)41-33(26(2)44)20-27-8-4-3-5-9-27/h3-19,24-25,33,35-37,43H,20-23H2,1-2H3,(H2,39,41,45)/t25-,33+,35+,36+,37?/m0/s1
• InChIKey: BVLBMJHDQBUGFH-CKEKJMIDSA-N
• XLogP: 6.02
• TPSA: 114.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.76
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[[4-[(4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea (CID 6680208) is 1-[[4-[(4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-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,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea?

The canonical SMILES for 1-[[4-[(4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-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](C)[C@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is BVLBMJHDQBUGFH-CKEKJMIDSA-N. The full InChI is InChI=1S/C38H40N4O5/c1-25-35(22-42-24-40-32-10-6-7-11-34(32)42)46-37(47-36(25)30-16-14-29(23-43)15-17-30)31-18-12-28(13-19-31)21-39-38(45)41-33(26(2)44)20-27-8-4-3-5-9-27/h3-19,24-25,33,35-37,43H,20-23H2,1-2H3,(H2,39,41,45)/t25-,33+,35+,36+,37?/m0/s1.

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

1-[[4-[(4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea has a molecular weight of 632.76 g/mol, XLogP of 6.02, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[(4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea is sourced from PubChem (CID 6680208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).