1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea

C37H42N6O5S — CID 5103330

About 1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea

1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea (PubChem CID 5103330) has the molecular formula C37H42N6O5S and a molecular weight of 682.85 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
• PubChem CID: 5103330
• Molecular Formula: C37H42N6O5S
• Molecular Weight: 682.85 g/mol
• Exact Mass: 682.29
• IUPAC Name: 1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
• SMILES: O=C(NCc1ccc(C2OC(CSc3nnnn3-c3ccc(O)cc3)CC(c3ccc(CO)cc3)O2)cc1)NC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C37H42N6O5S/c44-21-24-3-5-28(6-4-24)33-16-32(22-49-36-40-41-42-43(36)30-9-11-31(45)12-10-30)47-34(48-33)29-7-1-23(2-8-29)20-38-35(46)39-37-17-25-13-26(18-37)15-27(14-25)19-37/h1-12,25-27,32-34,44-45H,13-22H2,(H2,38,39,46)
• InChIKey: COZTUSOKYHXPMR-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 143.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.85
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea?

The IUPAC name of 1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea (CID 5103330) is 1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea.

What is the SMILES notation for 1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea?

The canonical SMILES for 1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea is O=C(NCc1ccc(C2OC(CSc3nnnn3-c3ccc(O)cc3)CC(c3ccc(CO)cc3)O2)cc1)NC12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea?

The InChIKey is COZTUSOKYHXPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O5S/c44-21-24-3-5-28(6-4-24)33-16-32(22-49-36-40-41-42-43(36)30-9-11-31(45)12-10-30)47-34(48-33)29-7-1-23(2-8-29)20-38-35(46)39-37-17-25-13-26(18-37)15-27(14-25)19-37/h1-12,25-27,32-34,44-45H,13-22H2,(H2,38,39,46).

What are the key properties of 1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea?

1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea has a molecular weight of 682.85 g/mol, XLogP of 5.97, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea is sourced from PubChem (CID 5103330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).