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

C33H43N3O5 — CID 6693473

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

1-(1-adamantyl)-3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 6693473) has the molecular formula C33H43N3O5 and a molecular weight of 561.72 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea
• PubChem CID: 6693473
• Molecular Formula: C33H43N3O5
• Molecular Weight: 561.72 g/mol
• Exact Mass: 561.32
• IUPAC Name: 1-(1-adamantyl)-3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea
• SMILES: O=C(Nc1cccc([C@@H]2O[C@H](CN3CC[C@H](O)C3)C[C@H](c3ccc(CO)cc3)O2)c1)NC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C33H43N3O5/c37-20-21-4-6-25(7-5-21)30-14-29(19-36-9-8-28(38)18-36)40-31(41-30)26-2-1-3-27(13-26)34-32(39)35-33-15-22-10-23(16-33)12-24(11-22)17-33/h1-7,13,22-24,28-31,37-38H,8-12,14-20H2,(H2,34,35,39)/t22?,23?,24?,28-,29-,30+,31+,33?/m0/s1
• InChIKey: UYWJSOURWVKKEM-SIMHKUBSSA-N
• XLogP: 4.88
• TPSA: 103.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.72
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(1-adamantyl)-3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea (CID 6693473) is 1-(1-adamantyl)-3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea.

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

The canonical SMILES for 1-(1-adamantyl)-3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea is O=C(Nc1cccc([C@@H]2O[C@H](CN3CC[C@H](O)C3)C[C@H](c3ccc(CO)cc3)O2)c1)NC12CC3CC(CC(C3)C1)C2.

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

The InChIKey is UYWJSOURWVKKEM-SIMHKUBSSA-N. The full InChI is InChI=1S/C33H43N3O5/c37-20-21-4-6-25(7-5-21)30-14-29(19-36-9-8-28(38)18-36)40-31(41-30)26-2-1-3-27(13-26)34-32(39)35-33-15-22-10-23(16-33)12-24(11-22)17-33/h1-7,13,22-24,28-31,37-38H,8-12,14-20H2,(H2,34,35,39)/t22?,23?,24?,28-,29-,30+,31+,33?/m0/s1.

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

1-(1-adamantyl)-3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 561.72 g/mol, XLogP of 4.88, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 6693473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).