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

C31H39N3O5 — CID 6702042

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

1-ethyl-3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 6702042) has the molecular formula C31H39N3O5 and a molecular weight of 533.67 g/mol. Its IUPAC name is 1-ethyl-3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]urea
• PubChem CID: 6702042
• Molecular Formula: C31H39N3O5
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.29
• IUPAC Name: 1-ethyl-3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]urea
• SMILES: CCNC(=O)Nc1cccc([C@H]2O[C@@H](CN(C)[C@@H](C)[C@H](O)c3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C31H39N3O5/c1-4-32-31(37)33-26-12-8-11-25(17-26)30-38-27(18-28(39-30)23-15-13-22(20-35)14-16-23)19-34(3)21(2)29(36)24-9-6-5-7-10-24/h5-17,21,27-30,35-36H,4,18-20H2,1-3H3,(H2,32,33,37)/t21-,27+,28-,29-,30-/m0/s1
• InChIKey: JJJMZIBPANZKIL-YMSVTYLOSA-N
• XLogP: 4.92
• TPSA: 103.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]urea (CID 6702042) is 1-ethyl-3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]urea.

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

The canonical SMILES for 1-ethyl-3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]urea is CCNC(=O)Nc1cccc([C@H]2O[C@@H](CN(C)[C@@H](C)[C@H](O)c3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)c1.

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

The InChIKey is JJJMZIBPANZKIL-YMSVTYLOSA-N. The full InChI is InChI=1S/C31H39N3O5/c1-4-32-31(37)33-26-12-8-11-25(17-26)30-38-27(18-28(39-30)23-15-13-22(20-35)14-16-23)19-34(3)21(2)29(36)24-9-6-5-7-10-24/h5-17,21,27-30,35-36H,4,18-20H2,1-3H3,(H2,32,33,37)/t21-,27+,28-,29-,30-/m0/s1.

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

1-ethyl-3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 533.67 g/mol, XLogP of 4.92, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 6702042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).