1-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea

C36H39N3O6 — CID 6693494

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

1-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea (PubChem CID 6693494) has the molecular formula C36H39N3O6 and a molecular weight of 609.72 g/mol. Its IUPAC name is 1-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
• PubChem CID: 6693494
• Molecular Formula: C36H39N3O6
• Molecular Weight: 609.72 g/mol
• Exact Mass: 609.28
• IUPAC Name: 1-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
• SMILES: O=C(NCc1ccc([C@@H]2O[C@H](CN3CC[C@H](O)C3)C[C@H](c3ccc(CO)cc3)O2)cc1)Nc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C36H39N3O6/c40-24-26-8-10-27(11-9-26)34-20-33(23-39-19-18-30(41)22-39)44-35(45-34)28-12-6-25(7-13-28)21-37-36(42)38-29-14-16-32(17-15-29)43-31-4-2-1-3-5-31/h1-17,30,33-35,40-41H,18-24H2,(H2,37,38,42)/t30-,33-,34+,35+/m0/s1
• InChIKey: AUDHIBZMYKINML-YCHQCXCDSA-N
• XLogP: 5.90
• TPSA: 112.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.72
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea (CID 6693494) is 1-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea.

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

The canonical SMILES for 1-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea is O=C(NCc1ccc([C@@H]2O[C@H](CN3CC[C@H](O)C3)C[C@H](c3ccc(CO)cc3)O2)cc1)Nc1ccc(Oc2ccccc2)cc1.

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

The InChIKey is AUDHIBZMYKINML-YCHQCXCDSA-N. The full InChI is InChI=1S/C36H39N3O6/c40-24-26-8-10-27(11-9-26)34-20-33(23-39-19-18-30(41)22-39)44-35(45-34)28-12-6-25(7-13-28)21-37-36(42)38-29-14-16-32(17-15-29)43-31-4-2-1-3-5-31/h1-17,30,33-35,40-41H,18-24H2,(H2,37,38,42)/t30-,33-,34+,35+/m0/s1.

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

1-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea has a molecular weight of 609.72 g/mol, XLogP of 5.90, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 6693494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).