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

C37H43N3O4 — CID 6700810

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

1-ethyl-3-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 6700810) has the molecular formula C37H43N3O4 and a molecular weight of 593.77 g/mol. Its IUPAC name is 1-ethyl-3-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• PubChem CID: 6700810
• Molecular Formula: C37H43N3O4
• Molecular Weight: 593.77 g/mol
• Exact Mass: 593.33
• IUPAC Name: 1-ethyl-3-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• SMILES: CCNC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CN(C)[C@@H](C)c4ccccc4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C37H43N3O4/c1-4-38-37(42)39-23-28-10-8-13-31(20-28)32-14-9-15-33(21-32)36-43-34(24-40(3)26(2)29-11-6-5-7-12-29)22-35(44-36)30-18-16-27(25-41)17-19-30/h5-21,26,34-36,41H,4,22-25H2,1-3H3,(H2,38,39,42)/t26-,34+,35-,36-/m0/s1
• InChIKey: UDTLFADOJLICSM-MTBFWDJYSA-N
• XLogP: 6.90
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.77
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 6700810) is 1-ethyl-3-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-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-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The canonical SMILES for 1-ethyl-3-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is CCNC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CN(C)[C@@H](C)c4ccccc4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1.

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

The InChIKey is UDTLFADOJLICSM-MTBFWDJYSA-N. The full InChI is InChI=1S/C37H43N3O4/c1-4-38-37(42)39-23-28-10-8-13-31(20-28)32-14-9-15-33(21-32)36-43-34(24-40(3)26(2)29-11-6-5-7-12-29)22-35(44-36)30-18-16-27(25-41)17-19-30/h5-21,26,34-36,41H,4,22-25H2,1-3H3,(H2,38,39,42)/t26-,34+,35-,36-/m0/s1.

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

1-ethyl-3-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 593.77 g/mol, XLogP of 6.90, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 6700810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).