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

C39H46N6O4S — CID 5100937

About 1-(1-adamantyl)-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-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]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 5100937) has the molecular formula C39H46N6O4S and a molecular weight of 694.90 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-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]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• PubChem CID: 5100937
• Molecular Formula: C39H46N6O4S
• Molecular Weight: 694.90 g/mol
• Exact Mass: 694.33
• IUPAC Name: 1-(1-adamantyl)-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• SMILES: CC1C(CSc2nnnn2C)OC(c2cccc(-c3cccc(CNC(=O)NC45CC6CC(CC(C6)C4)C5)c3)c2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C39H46N6O4S/c1-24-34(23-50-38-42-43-44-45(38)2)48-36(49-35(24)30-11-9-25(22-46)10-12-30)33-8-4-7-32(17-33)31-6-3-5-26(16-31)21-40-37(47)41-39-18-27-13-28(19-39)15-29(14-27)20-39/h3-12,16-17,24,27-29,34-36,46H,13-15,18-23H2,1-2H3,(H2,40,41,47)
• InChIKey: NOYVOGZKDIRARR-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 123.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.90
LogP ≤ 5	6.72
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]-5-methyl-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]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 5100937) is 1-(1-adamantyl)-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-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]-5-methyl-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]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is CC1C(CSc2nnnn2C)OC(c2cccc(-c3cccc(CNC(=O)NC45CC6CC(CC(C6)C4)C5)c3)c2)OC1c1ccc(CO)cc1.

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

The InChIKey is NOYVOGZKDIRARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N6O4S/c1-24-34(23-50-38-42-43-44-45(38)2)48-36(49-35(24)30-11-9-25(22-46)10-12-30)33-8-4-7-32(17-33)31-6-3-5-26(16-31)21-40-37(47)41-39-18-27-13-28(19-39)15-29(14-27)20-39/h3-12,16-17,24,27-29,34-36,46H,13-15,18-23H2,1-2H3,(H2,40,41,47).

What are the key properties of 1-(1-adamantyl)-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-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]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 694.90 g/mol, XLogP of 6.72, 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]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 5100937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).