1-benzyl-3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]urea

C39H41N3O4 — CID 6708073

About 1-benzyl-3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]urea

1-benzyl-3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 6708073) has the molecular formula C39H41N3O4 and a molecular weight of 615.77 g/mol. Its IUPAC name is 1-benzyl-3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]urea
• PubChem CID: 6708073
• Molecular Formula: C39H41N3O4
• Molecular Weight: 615.77 g/mol
• Exact Mass: 615.31
• IUPAC Name: 1-benzyl-3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]urea
• SMILES: C[C@H](c1ccc2ccccc2c1)N(C)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(NC(=O)NCc3ccccc3)cc2)O1
• InChI: InChI=1S/C39H41N3O4/c1-27(33-17-16-30-10-6-7-11-34(30)22-33)42(2)25-36-23-37(31-14-12-29(26-43)13-15-31)46-38(45-36)32-18-20-35(21-19-32)41-39(44)40-24-28-8-4-3-5-9-28/h3-22,27,36-38,43H,23-26H2,1-2H3,(H2,40,41,44)/t27-,36-,37+,38+/m1/s1
• InChIKey: NHPBUQKFGQAPBC-KNVAQKQUSA-N
• XLogP: 7.89
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.77
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]urea (CID 6708073) is 1-benzyl-3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]urea.

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

The canonical SMILES for 1-benzyl-3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]urea is C[C@H](c1ccc2ccccc2c1)N(C)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(NC(=O)NCc3ccccc3)cc2)O1.

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

The InChIKey is NHPBUQKFGQAPBC-KNVAQKQUSA-N. The full InChI is InChI=1S/C39H41N3O4/c1-27(33-17-16-30-10-6-7-11-34(30)22-33)42(2)25-36-23-37(31-14-12-29(26-43)13-15-31)46-38(45-36)32-18-20-35(21-19-32)41-39(44)40-24-28-8-4-3-5-9-28/h3-22,27,36-38,43H,23-26H2,1-2H3,(H2,40,41,44)/t27-,36-,37+,38+/m1/s1.

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

1-benzyl-3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 615.77 g/mol, XLogP of 7.89, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 6708073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).