1-ethyl-3-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

C38H45N3O4 — CID 6689650

About 1-ethyl-3-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

1-ethyl-3-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 6689650) has the molecular formula C38H45N3O4 and a molecular weight of 607.80 g/mol. Its IUPAC name is 1-ethyl-3-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• PubChem CID: 6689650
• Molecular Formula: C38H45N3O4
• Molecular Weight: 607.80 g/mol
• Exact Mass: 607.34
• IUPAC Name: 1-ethyl-3-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• SMILES: CCNC(=O)NCc1ccccc1-c1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CN(C)[C@@H](C)c3ccccc3)O2)cc1
• InChI: InChI=1S/C38H45N3O4/c1-5-39-38(43)40-23-33-13-9-10-14-34(33)30-19-21-32(22-20-30)37-44-35(24-41(4)27(3)29-11-7-6-8-12-29)26(2)36(45-37)31-17-15-28(25-42)16-18-31/h6-22,26-27,35-37,42H,5,23-25H2,1-4H3,(H2,39,40,43)/t26-,27+,35+,36?,37+/m1/s1
• InChIKey: OMOBJQKEDLVXCQ-ROTAZNNZSA-N
• XLogP: 7.15
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.80
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 6689650) is 1-ethyl-3-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

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

The canonical SMILES for 1-ethyl-3-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is CCNC(=O)NCc1ccccc1-c1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CN(C)[C@@H](C)c3ccccc3)O2)cc1.

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

The InChIKey is OMOBJQKEDLVXCQ-ROTAZNNZSA-N. The full InChI is InChI=1S/C38H45N3O4/c1-5-39-38(43)40-23-33-13-9-10-14-34(33)30-19-21-32(22-20-30)37-44-35(24-41(4)27(3)29-11-7-6-8-12-29)26(2)36(45-37)31-17-15-28(25-42)16-18-31/h6-22,26-27,35-37,42H,5,23-25H2,1-4H3,(H2,39,40,43)/t26-,27+,35+,36?,37+/m1/s1.

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

1-ethyl-3-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 607.80 g/mol, XLogP of 7.15, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 6689650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).