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

C38H44N6O4S — CID 4520122

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

1-(1-adamantyl)-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 4520122) has the molecular formula C38H44N6O4S and a molecular weight of 680.88 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• PubChem CID: 4520122
• Molecular Formula: C38H44N6O4S
• Molecular Weight: 680.88 g/mol
• Exact Mass: 680.31
• IUPAC Name: 1-(1-adamantyl)-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• SMILES: Cn1nnnc1SCC1CC(c2ccc(CO)cc2)OC(c2cccc(-c3cccc(CNC(=O)NC45CC6CC(CC(C6)C4)C5)c3)c2)O1
• InChI: InChI=1S/C38H44N6O4S/c1-44-37(41-42-43-44)49-23-33-17-34(29-10-8-24(22-45)9-11-29)48-35(47-33)32-7-3-6-31(16-32)30-5-2-4-25(15-30)21-39-36(46)40-38-18-26-12-27(19-38)14-28(13-26)20-38/h2-11,15-16,26-28,33-35,45H,12-14,17-23H2,1H3,(H2,39,40,46)
• InChIKey: KPDJGUNFKXIYRH-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 123.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.88
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-(1-adamantyl)-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 4520122) is 1-(1-adamantyl)-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

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

The canonical SMILES for 1-(1-adamantyl)-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is Cn1nnnc1SCC1CC(c2ccc(CO)cc2)OC(c2cccc(-c3cccc(CNC(=O)NC45CC6CC(CC(C6)C4)C5)c3)c2)O1.

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

The InChIKey is KPDJGUNFKXIYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N6O4S/c1-44-37(41-42-43-44)49-23-33-17-34(29-10-8-24(22-45)9-11-29)48-35(47-33)32-7-3-6-31(16-32)30-5-2-4-25(15-30)21-39-36(46)40-38-18-26-12-27(19-38)14-28(13-26)20-38/h2-11,15-16,26-28,33-35,45H,12-14,17-23H2,1H3,(H2,39,40,46).

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

1-(1-adamantyl)-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 680.88 g/mol, XLogP of 6.48, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 4520122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).